66921166 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 17 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 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 2 2 3 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 27 28 28 28 29 29 29 30 30 30 60 4 5 6 15 14 12 13 9 39 40 14 16 41 10 11 14 12 31 32 13 33 34 35 36 37 38 17 18 19 20 21 42 22 43 26 44 27 45 23 46 23 47 28 25 26 27 29 30 48 49 50 51 52 53 54 55 56 57 58 59 1 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 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 58 59 60 8.5966 1.4766 1.803 0.4766 2.4766 1.4766 0.7106 2.9766 1.4766 2.3426 0.6106 2.3426 0.6106 1.9766 1.4766 3.4766 2.3426 0.6106 4.4766 2.9766 2.3426 0.6106 1.4766 4.4766 4.9766 4.9766 3.4766 1.4766 5.9766 4.4766 2.9532 2.5547 0.3985 0 2.5547 2.9532 0 0.3985 0.128 0.8182 3.2866 2.8796 0.0736 4.7866 2.3566 2.8796 0.0736 4.3566 5.5966 3.1666 0.8566 1.4766 2.0966 5.9766 6.5966 5.9766 5.0135 4.1666 3.9397 9.5966 6.4265 4.62 9.4708 4.62 4.62 5.62 8.2628 8.486 7.62 7.12 7.12 6.12 6.12 8.486 3.62 9.352 3.12 3.12 9.352 10.2181 2.12 2.12 1.62 11.0841 11.9501 10.2181 11.0841 0.62 11.9501 12.8162 7.0123 7.7026 7.7026 7.0123 5.5374 6.2277 6.2277 5.5374 8.0507 8.8734 7.9491 3.43 3.43 8.8151 10.2181 1.81 1.81 11.9501 10.2181 11.621 0.62 0 0.62 11.3301 11.9501 12.5701 13.1262 13.3531 12.5062 6.4265 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 17 18 19 20 21 22 24 24 17 18 19 20 21 22 26 27 23 23 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07B30004400000000000000000000000000000000003C6080000000000000014000001E04104000000D88C1D80432C182C00002880225525070C20010210200088819886488086032C0D191942008609400C8C8071480C00E98000000000000003000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N-(4-isopropylphenyl)-1-(p-tolylsulfonyl)piperidine-4-carboxamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)-4-piperidinecarboxamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-(4-methylphenyl)sulfonyl-<I>N</I>-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-azanyl-1-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)piperidine-4-carboxamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-amino-N-p-cumenyl-1-tosyl-isonipecotamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H29N3O3S.ClH/c1-16(2)18-6-8-19(9-7-18)24-21(26)22(23)12-14-25(15-13-22)29(27,28)20-10-4-17(3)5-11-20;/h4-11,16H,12-15,23H2,1-3H3,(H,24,26);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YBPSHXJQKLBUFP-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.1696407 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30ClN3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(=O)NC3=CC=C(C=C3)C(C)C)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)(C(=O)NC3=CC=C(C=C3)C(C)C)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.1696407 30 0 0 0 0 0 0 0 2 -1