25047330 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 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 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 5 6 7 7 7 8 8 9 9 10 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 23 24 25 25 26 26 27 3 4 8 10 24 27 11 14 9 15 16 21 32 10 11 14 12 13 17 14 18 19 28 29 20 30 31 22 33 23 34 35 36 37 38 39 40 24 41 42 23 43 44 25 26 45 27 46 47 2 2 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 5.3147 3.4782 4.8147 5.8147 7.0468 7.0468 5.3147 4.4487 6.1808 6.1808 7.0468 7.9128 7.9128 7.0468 5.3147 4.4487 8.8067 8.8067 4.4487 3.5827 4.4487 9.7128 9.7128 3.5827 2.6691 2 2.5 5.9253 5.5268 4.0502 4.8472 3.9118 8.7996 8.7996 4.7587 3.9118 4.1387 3.8927 3.0457 3.2727 4.6608 5.0593 10.2485 10.2485 2.5402 1.3834 2.2478 -0.1488 -3.1433 0.7172 -1.0148 2.8512 -1.1488 1.8512 -0.6488 1.3512 0.3512 1.8512 1.3512 0.3512 -0.1488 2.8512 1.3512 1.8859 -0.1834 3.3512 1.8512 -1.6488 1.372 0.3304 -2.1488 -1.742 -2.4852 -3.3512 2.7436 3.4338 0.8763 0.8763 -0.3388 2.5058 -0.8034 3.8882 3.6612 2.8143 2.3882 2.1612 1.3143 -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 12 12 13 17 18 22 24 25 26 24 27 13 17 18 22 23 23 25 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 723 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000030400000000000000081C000001E04104000000C0CC5D804B2018340000A8C02A4524070C300802408104888998804C8082032A09531842100608000A889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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-(diethylamino)-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-(diethylamino)-1,4-diketo-N-(2-thenyl)naphthalene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O4S2/c1-3-21(4-2)16-17(22)14-9-5-6-10-15(14)18(23)19(16)27(24,25)20-12-13-8-7-11-26-13/h5-11,20H,3-4,12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CASZIIUYKAKTSQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.08644947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)NCC3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)C1=C(C(=O)C2=CC=CC=C2C1=O)S(=O)(=O)NCC3=CC=CS3 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 2021.05.07 404.08644947 27 0 0 0 0 0 0 0 1 -1