57396877 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 16 8 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 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 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 3 4 6 22 19 28 13 14 10 19 47 27 28 11 12 19 29 15 16 30 13 31 32 14 33 34 35 36 37 38 17 39 40 18 41 42 20 43 44 21 45 46 21 48 49 50 51 23 24 25 52 26 53 27 54 27 55 2 2 1 1 2 2 1 1 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 2 1 1 1 2 1 2 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 9.6906 5.1906 9.6906 9.6906 14.6906 8.6906 5.1906 13.6906 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 11.1906 11.1906 12.1906 12.1906 12.6906 14.1906 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 10.8806 10.8806 12.5006 12.5006 -0.1287 -0.9948 -1.1287 0.8713 -1.8608 -0.1287 0.7373 -0.1287 -0.1287 0.7373 0.7373 -0.9948 0.7373 -0.9948 -0.1637 1.6383 -0.3862 1.8608 -0.1287 0.2373 1.2373 -0.1287 -0.9948 0.7373 -0.9948 0.7373 -0.1287 -0.9948 -0.6657 0.2123 1.3479 0.9493 -1.2068 -1.6053 0.9493 1.3479 -1.6053 -1.2068 -0.7837 -0.3016 1.7762 2.2583 -0.7728 -0.9448 2.4194 2.2474 1.2742 0.3753 -0.3213 1.7959 1.0993 -1.5317 1.2742 -1.5317 1.2742 8 8 8 8 8 8 22 22 23 24 25 26 23 24 25 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000000000000003C4000000600000000010000001E04104000000D28C1D00430C182C00002A80025525470C2001020020008889908648808203280919184200060960088C8071480000A00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-isocyanatophenyl)sulfonyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-isocyanatophenyl)sulfonyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-isocyanatophenyl)sulfonylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-isocyanatophenyl)sulfonyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cycloheptyl-1-(4-isocyanatophenyl)sulfonyl-isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H27N3O4S/c24-15-21-17-7-9-19(10-8-17)28(26,27)23-13-11-16(12-14-23)20(25)22-18-5-3-1-2-4-6-18/h7-10,16,18H,1-6,11-14H2,(H,22,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NSKVSWSSAPJCGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.17222752 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H27N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)N=C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)N=C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.17222752 28 0 0 0 0 0 0 0 1 -1