57345673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 25 26 26 27 27 28 28 29 30 30 30 3 4 6 30 19 53 10 11 14 21 52 8 9 12 13 9 10 31 11 32 33 34 35 36 15 37 38 17 18 16 39 40 41 42 43 19 20 44 21 45 22 46 23 47 24 48 49 25 25 50 24 26 27 51 28 54 29 55 29 56 57 58 59 60 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 8 7 9 10 31 1 1 9 7 11 8 32 2 1 16 14 19 20 44 3 1 19 2 16 23 47 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 11.9646 4.9889 11.9646 11.9646 6.7619 10.9646 7.9646 7.9643 7.0983 7.7564 6.3551 7.4646 8.9646 6.2619 7.9646 5.2619 9.4646 9.4646 4.6783 4.6783 10.4646 10.4646 3.732 3.732 10.9646 2.866 2.866 2 2 12.9646 8.8096 6.5986 8.373 7.7564 5.8182 5.9907 6.9896 6.9896 6.8445 6.1542 7.4276 8.2746 8.5015 5.5436 9.1546 9.1546 5.2908 4.4272 5.2156 10.7746 11.5846 10.6546 4.5749 2.866 2.866 1.4631 1.4631 12.9646 13.5846 12.9646 0.0151 2.9875 1.0151 -0.9849 0.3662 0.0151 -1.7169 -0.7165 -1.2165 0.2617 -0.5473 -2.5829 -1.7169 1.2322 -3.449 1.2322 -0.8509 -2.5829 2.037 0.4275 -0.8509 -2.5829 1.7322 0.7322 -1.7169 2.2322 0.2322 1.7322 0.7322 0.0151 -0.6275 -1.9041 0.3265 0.8817 -0.2373 -1.0489 -2.1844 -2.9815 1.4443 1.8428 -3.759 -3.9859 -3.139 1.7845 -0.3139 -3.1199 2.1332 -0.1394 0.1183 -3.1199 -1.7169 0.5521 3.449 2.8522 -0.3878 2.0422 0.4222 -0.6049 0.0151 0.6351 6 6 8 8 3 8 8 3 8 8 8 8 8 8 8 8 8 9 13 13 16 17 18 19 21 22 23 23 24 26 27 28 31 32 17 18 14 21 22 2 25 25 24 26 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 723 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000018000001E20000003C6080000000000060014000001E04104800000F1CE19806B2C083400202800224424070820000200200088800086C8808362280919184700066D00188D80790C0E00F8000004000100000000000800020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-[(1-hydroxyindan-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-[(1-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[(1<I>R</I>,5<I>S</I>)-6-ethyl-3-[(1-hydroxy-2,3-dihydro-1<I>H</I>-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-[(1-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-[(1-oxidanyl-2,3-dihydro-1H-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[(1R,5S)-6-ethyl-3-[(1-hydroxyindan-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H30N2O3S/c1-3-24(18-8-6-9-19(12-18)25-30(2,28)29)21-14-26(15-22(21)24)13-17-11-16-7-4-5-10-20(16)23(17)27/h4-10,12,17,21-23,25,27H,3,11,13-15H2,1-2H3/t17?,21-,22+,23?,24? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BRMAAOWSKNFCJL-KHJVPWDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.19771400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H30N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(C2C1CN(C2)CC3CC4=CC=CC=C4C3O)C5=CC(=CC=C5)NS(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1([C@H]2[C@@H]1CN(C2)CC3CC4=CC=CC=C4C3O)C5=CC(=CC=C5)NS(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.19771400 30 4 2 2 0 0 0 0 1 -1