5101991 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 16 8 8 8 7 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 24 25 25 26 26 27 29 29 29 30 30 30 2 3 5 13 28 8 9 16 21 29 25 28 54 10 31 32 11 33 34 12 35 36 12 37 38 39 40 14 15 19 41 20 42 17 26 23 24 19 20 28 43 44 23 30 24 25 27 45 46 47 48 27 49 50 51 52 53 55 56 57 2 2 1 1 2 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 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 4.5981 4.0981 5.0981 8.0622 3.732 13.3385 8.9282 2.866 3.732 2 2.866 2 5.4641 5.4641 6.3301 12.3923 12.3923 7.1962 6.3301 7.1962 13.9221 10.6603 13.3385 11.5263 9.7942 11.5263 10.6603 8.0622 13.6492 14.9221 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 4.9272 6.3301 6.3301 7.7331 13.5311 11.5263 10.1928 9.3957 11.5263 10.1233 13.0599 13.8418 14.2385 8.9282 14.9221 15.5421 14.9221 -0.5 0.366 -1.366 2.5 -1 -0.3047 1 -0.5 -2 -1 -2.5 -2 -0 1 -0.5 -0 1 1 1.5 -0 0.5 1 1.3047 1.5 1.5 -0.5 -0 1.5 -1.2552 0.5 -0.0251 -0.0251 -2.5826 -1.8923 -0.4174 -1.1077 -2.975 -2.975 -1.8923 -2.5826 1.31 -1.12 2.12 -0.31 1.894 2.12 1.975 1.975 -1.12 -0.31 -1.4479 -1.8446 -1.0626 0.38 -0.12 0.5 1.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 13 14 15 16 16 17 17 18 18 21 22 22 26 16 21 14 15 19 20 17 26 23 24 19 20 23 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 693 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003C608000000000005801F400001E04104000000C08C1DE0432C1F3CC1002A80325725470C2803025022008D8B93864D80820F2C09591842108608600C8C9871888C08E18000200000200003000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1,2-dimethylindol-5-yl)methyl]-4-(1-piperidylsulfonyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1,2-dimethyl-5-indolyl)methyl]-4-(1-piperidinylsulfonyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(1,2-dimethylindol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1,2-dimethylindol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1,2-dimethylindol-5-yl)methyl]-4-piperidin-1-ylsulfonyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1,2-dimethylindol-5-yl)methyl]-4-piperidinosulfonyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27N3O3S/c1-17-14-20-15-18(6-11-22(20)25(17)2)16-24-23(27)19-7-9-21(10-8-19)30(28,29)26-12-4-3-5-13-26/h6-11,14-15H,3-5,12-13,16H2,1-2H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RDTQUASSWSNUPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.17731291 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC2=C(N1C)C=CC(=C2)CNC(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 425.17731291 30 0 0 0 0 0 0 0 1 -1