57403794 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 17 17 16 16 8 8 8 7 7 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 2 3 3 3 3 4 4 5 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 22 22 23 23 24 24 25 26 6 7 8 23 25 26 20 14 15 11 20 45 12 13 20 27 16 17 28 14 29 30 15 31 32 33 34 35 36 18 37 38 19 39 40 21 41 42 22 43 44 22 46 47 48 49 24 25 26 50 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 10.9694 13.0385 9.6906 12.2295 5.1906 9.6906 9.6906 8.6906 5.1906 6.6906 4.1906 7.1906 7.1906 8.1906 8.1906 3.7568 3.7568 2.7818 2.7818 5.6906 2 2 10.6906 11.2784 11.2784 12.2295 6.3806 4.5205 7.2983 6.608 6.608 7.2983 8.7733 8.083 8.083 8.7733 3.7568 4.3612 4.3612 3.7568 2.2971 3.0508 3.0508 2.2971 5.5006 1.3955 1.731 1.731 1.3955 11.0868 1.3092 -1.5386 -0.4509 0.0491 -1.3169 -1.4509 0.5491 -0.4509 0.4152 -0.4509 0.4152 0.4152 -1.3169 0.4152 -1.3169 -0.4858 1.3161 -0.7083 1.5386 -0.4509 -0.0848 0.9152 -0.4509 -1.2599 0.3582 -0.9509 -0.9878 -0.1098 1.0257 0.6272 -1.5289 -1.9275 0.6272 1.0257 -1.9275 -1.5289 -1.1058 -0.6238 1.4541 1.9361 -1.0949 -1.2669 2.0972 1.9252 0.9521 0.0531 -0.6434 1.4738 0.7772 -1.8495 8 8 8 8 8 4 4 23 23 24 25 26 24 25 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30006600000000000000000000000001200000002C0000000600000000018000001E06104000000D2AC1D024300182C0000A8C0021521070430090200D10408899080288082012218200040000001600A000011480000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-[(2,5-dichloro-3-thienyl)sulfonyl]piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-[(2,5-dichloro-3-thiophenyl)sulfonyl]-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cycloheptyl-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(2,5-dichlorothiophen-3-yl)sulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2,5-bis(chloranyl)thiophen-3-yl]sulfonyl-N-cycloheptyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-[(2,5-dichloro-3-thienyl)sulfonyl]isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H24Cl2N2O3S2/c18-15-11-14(16(19)25-15)26(23,24)21-9-7-12(8-10-21)17(22)20-13-5-3-1-2-4-6-13/h11-13H,1-10H2,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OYNNNAYTIDCRDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.0605404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H24Cl2N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(SC(=C3)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=C(SC(=C3)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.0605404 26 0 0 0 0 0 0 0 1 -1