25042914 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 16 16 8 8 8 8 7 7 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 2 2 3 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 20 21 21 22 22 23 23 23 24 24 25 26 27 27 28 28 29 4 5 8 16 26 29 17 19 12 13 14 23 42 10 11 15 30 12 31 32 13 33 34 35 36 37 38 16 17 39 40 41 19 18 20 21 20 22 24 43 25 44 26 45 46 25 47 48 27 28 49 29 50 51 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 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 5.3147 3.4782 7.0468 5.8147 4.8147 7.0468 5.3147 4.4487 3.5827 4.4487 3.5827 5.3147 4.4487 6.1808 2.7166 6.1808 7.0468 7.9128 7.0468 7.9128 8.8067 8.8067 4.4487 9.7128 9.7128 3.5827 2.6691 2 2.5 3.0457 4.8472 4.0502 2.9721 3.3706 5.9253 5.5268 4.0502 4.8472 3.0266 2.1797 2.4066 3.9118 8.7996 8.7996 4.6608 5.0593 10.2485 10.2485 2.5402 1.3834 2.2478 -0.1488 -3.1433 2.8512 -1.0148 0.7172 -1.1488 1.8512 -0.6488 2.8512 3.3512 1.8512 2.8512 1.3512 1.3512 3.3512 0.3512 1.8512 1.3512 -0.1488 0.3512 1.8859 -0.1834 -1.6488 1.372 0.3304 -2.1488 -1.742 -2.4852 -3.3512 2.5412 3.8262 3.8262 1.9589 1.2686 2.7436 3.4338 0.8763 0.8763 3.8882 3.6612 2.8143 -0.3388 2.5058 -0.8034 -2.2314 -1.5411 1.6841 0.0183 -1.1356 -2.4204 -3.9176 8 8 8 8 8 8 8 8 8 8 8 2 2 18 18 20 21 22 24 26 27 28 26 29 20 21 22 24 25 25 27 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 794 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001200000003C408000000000000081C000001E04104000000D0CC5D804B2018340000A8C02A4524070C300802408104888998804C8082032A09531842100608000A889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methyl-1-piperidyl)-1,4-dioxo-N-(2-thienylmethyl)naphthalene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methyl-1-piperidinyl)-1,4-dioxo-N-(thiophen-2-ylmethyl)-2-naphthalenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methylpiperidin-1-yl)-1,4-dioxo-<I>N</I>-(thiophen-2-ylmethyl)naphthalene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methylpiperidin-1-yl)-1,4-dioxo-N-(thiophen-2-ylmethyl)naphthalene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-methylpiperidin-1-yl)-1,4-bis(oxidanylidene)-N-(thiophen-2-ylmethyl)naphthalene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,4-diketo-3-(4-methylpiperidino)-N-(2-thenyl)naphthalene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O4S2/c1-14-8-10-23(11-9-14)18-19(24)16-6-2-3-7-17(16)20(25)21(18)29(26,27)22-13-15-5-4-12-28-15/h2-7,12,14,22H,8-11,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XARMCCASQZQBPX-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 2021.05.07 430.10209953 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)(=O)NCC4=CC=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.10209953 29 0 0 0 0 0 0 0 1 -1