25037704 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 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 9 10 15 23 42 11 30 31 12 32 33 13 34 35 14 36 37 14 38 39 40 41 16 17 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 1 1 1 2 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 5.3895 4.4885 4.6564 3.5329 3.6676 3.1676 6.1808 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 5.9819 5.6995 4.1785 4.943 5.1687 4.4299 2.9198 3.4866 3.7139 3.0751 2.7131 2.6553 3.9118 8.7996 8.7996 4.6608 5.0593 10.2485 10.2485 2.5402 1.3834 2.2478 -0.2375 -3.232 2.7625 -1.1035 0.6286 -1.2375 1.7625 -0.7375 2.7597 1.1992 3.4399 1.494 3.2909 2.4248 1.2625 0.2625 1.7625 1.2625 -0.2375 0.2625 1.7972 -0.2721 -1.7375 1.2833 0.2417 -2.2375 -1.8307 -2.5739 -3.4399 2.577 3.2967 0.6623 0.7775 3.7892 4.017 1.4016 0.8757 3.9091 3.4736 2.8465 2.0756 -0.4275 2.4172 -0.8921 -2.3201 -1.6298 1.5954 -0.0704 -1.2243 -2.5091 -4.0063 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 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 779 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 00000371E07B380060000000000000000000000000012000000030400000058000000081C000001E04104000000C0CC5D804B0018340000A8C02A4524070C300802408104888998804C8082032A09531842100608000A889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(azepan-1-yl)-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-(1-azepanyl)-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-(azepan-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-(azepan-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-(azepan-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 3-(azepan-1-yl)-1,4-diketo-N-(2-thenyl)naphthalene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O4S2/c24-19-16-9-3-4-10-17(16)20(25)21(18(19)23-11-5-1-2-6-12-23)29(26,27)22-14-15-8-7-13-28-15/h3-4,7-10,13,22H,1-2,5-6,11-12,14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYUICERLQUGMDH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 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 C1CCCN(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 C1CCCN(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