56676328 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 61 62 63 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 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 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 3 4 5 20 8 53 12 13 7 18 48 8 10 34 9 35 11 36 37 11 17 19 14 38 39 15 40 41 16 42 43 16 44 45 46 47 22 49 21 50 51 24 52 23 26 27 28 24 54 25 31 55 29 30 32 56 29 57 30 58 59 60 33 61 33 62 63 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 7 6 10 8 34 2 1 8 2 7 9 35 1 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 61 62 63 8.8564 6.2619 9.6007 8.1121 9.5243 4.9889 4.6783 5.2619 4.6783 3.732 3.732 9.2136 10.5028 9.8815 11.1706 10.86 2.866 5.9674 2.866 8.1886 6.2781 2 7.2101 2 6.8994 8.4993 7.2566 5.6103 7.5673 5.9209 6.5422 7.8314 6.8529 5.2908 5.5436 4.4272 5.2156 8.6667 8.8311 11.0291 10.2715 9.3551 10.1127 11.7176 11.5532 10.8805 11.4738 4.5749 2.866 5.988 6.5812 2.866 6.5719 1.4631 1.4631 9.1059 7.6707 5.0036 8.1739 5.5069 5.9356 8.024 6.4388 1.8932 -3.3323 2.561 1.2253 1.1489 -1.577 -2.5276 -3.3323 -4.137 -2.8323 -3.8323 0.1984 1.3551 -0.546 0.6108 -0.3397 -2.3323 -1.3708 -4.3323 2.6375 -0.4203 -2.8323 2.4313 -3.8323 1.4807 3.588 -0.2141 0.324 0.7364 1.2745 3.1756 4.3323 4.1261 -2.4314 -2.78 -4.7039 -4.4462 0.4904 -0.2896 1.6827 1.9304 -0.8736 -1.1212 0.3188 1.0987 -0.9594 -0.4271 -1.1156 -1.7123 -1.9905 -1.4582 -4.9523 -3.8692 -2.5223 -4.1423 3.7158 -0.6756 0.1961 0.8643 1.736 3.0477 4.9216 4.5875 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 10 11 17 19 20 20 21 21 22 23 25 25 26 27 28 31 32 6 2 11 17 19 22 24 23 26 27 28 24 31 29 30 32 29 30 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001800000003C60C1000000000060015000001E04104800000C3CE1D806300182C00202800220420070C200102000000888980804880A302280911184600864D00198880790D0E20EC0000000001400008000000000280000A00009080000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R)-1-[[4-[2-(1-piperidylsulfonyl)phenyl]phenyl]methylamino]indan-2-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R)-1-[[4-[2-(1-piperidinylsulfonyl)phenyl]phenyl]methylamino]-2,3-dihydro-1H-inden-2-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,2<I>R</I>)-1-[[4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methylamino]-2,3-dihydro-1<I>H</I>-inden-2-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R)-1-[[4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methylamino]-2,3-dihydro-1H-inden-2-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R)-1-[[4-(2-piperidin-1-ylsulfonylphenyl)phenyl]methylamino]-2,3-dihydro-1H-inden-2-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,2R)-1-[[4-(2-piperidinosulfonylphenyl)benzyl]amino]indan-2-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H30N2O3S/c30-25-18-22-8-2-3-10-24(22)27(25)28-19-20-12-14-21(15-13-20)23-9-4-5-11-26(23)33(31,32)29-16-6-1-7-17-29/h2-5,8-15,25,27-28,30H,1,6-7,16-19H2/t25-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZKSSGWGKKBOTIZ-VPUSJEBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.19771400 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H30N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CNC4C(CC5=CC=CC=C45)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)S(=O)(=O)C2=CC=CC=C2C3=CC=C(C=C3)CN[C@@H]4[C@@H](CC5=CC=CC=C45)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.19771400 33 2 2 0 0 0 0 0 1 -1