60159408 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 17 16 16 8 8 8 8 8 7 7 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 2 2 2 2 3 3 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 17 18 18 19 19 20 20 22 22 23 23 24 25 26 27 27 27 28 28 28 21 4 5 9 17 17 21 16 24 27 25 28 13 15 16 19 38 12 13 16 29 14 30 31 32 33 15 34 35 36 37 18 20 39 22 23 21 40 25 41 24 42 26 26 43 44 45 46 47 48 49 1 2 2 1 1 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 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 11 12 13 16 29 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 6.9744 8.0622 7.2532 9.0622 7.0622 5.4641 4.5981 2.866 8.0622 6.3301 7.1962 8.0622 7.1962 8.9282 8.9282 6.3301 8.0622 8.8712 5.4641 8.5622 7.5622 4.5981 5.4641 4.5981 3.732 3.732 3.732 2 6.6592 8.4607 7.6636 6.5856 6.9841 9.5388 9.1403 9.1403 9.5388 6.8671 9.4608 8.9266 4.5981 6.001 3.1951 4.042 3.1951 3.422 2.31 1.4631 1.69 -5.4239 -2.0761 -3.6639 -2.0761 -2.0761 0.4239 4.9239 1.9239 -1.0761 1.9239 0.4239 0.9239 -0.5761 0.4239 -0.5761 0.9239 -3.0761 -3.6639 2.4239 -4.6149 -4.6149 1.9239 3.4239 3.9239 2.4239 3.4239 5.4239 2.4239 0.1139 1.3989 1.3989 -0.4684 -1.1587 0.3163 1.0065 -1.1587 -0.4684 2.2339 -3.4723 -5.1165 1.3039 3.7339 3.7339 5.9609 5.7339 4.887 2.9609 2.7339 1.887 8 8 3 8 8 8 8 8 8 8 8 8 3 3 11 17 18 19 19 20 22 23 24 25 17 21 16 18 20 22 23 21 25 24 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 632 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B38006400000000000000000000000001200000003C400000000000000001C000001E06104000000D0EC1D02632C782C0040A8C0025525070C30990212F104888190E6E880C273AE5F39B84302867D41DE8E80798710F0C0000000A000000000000001400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-chloro-2-thienyl)sulfonyl]-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-chloro-2-thiophenyl)sulfonyl]-N-(3,5-dimethoxyphenyl)-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-chlorothiophen-2-yl)sulfonyl-<I>N</I>-(3,5-dimethoxyphenyl)piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-chloranylthiophen-2-yl)sulfonyl-N-(3,5-dimethoxyphenyl)piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(5-chloro-2-thienyl)sulfonyl]-N-(3,5-dimethoxyphenyl)nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21ClN2O5S2/c1-25-14-8-13(9-15(10-14)26-2)20-18(22)12-4-3-7-21(11-12)28(23,24)17-6-5-16(19)27-17/h5-6,8-10,12H,3-4,7,11H2,1-2H3,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXUNPQPBMJNUOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0580418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21ClN2O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Cl)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 444.0580418 28 1 0 1 0 0 0 0 1 -1