56951851 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 35 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 2 2 2 2 3 3 4 5 8 8 8 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 24 25 26 26 27 27 28 6 7 9 25 25 28 17 19 10 11 15 16 39 12 29 30 13 31 32 14 33 34 14 35 36 37 38 16 17 19 18 20 21 20 22 23 40 24 41 24 42 43 26 27 44 28 45 1 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 2 1 2 1 1 1 1 2 1 1 2 1 1 2 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 4.8198 3.732 4.5411 5.4641 5.4641 2.732 4.732 3.732 3.732 3.732 2.866 2.866 2 2 4.5981 4.5981 5.4641 6.3301 5.4641 6.3301 7.2241 7.2241 8.1301 8.1301 3.732 2.923 3.232 4.232 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 1.788 1.3894 3.1951 7.2169 7.2169 8.6659 8.6659 2.3334 2.8676 -3.9239 -0.5761 -2.1639 3.4239 -0.5761 -0.5761 -0.5761 2.4239 0.4239 3.4239 1.9239 3.9239 2.4239 3.4239 1.9239 0.9239 2.4239 1.9239 0.4239 0.9239 2.4586 0.3893 1.9447 0.9031 -1.5761 -2.1639 -3.1149 -3.1149 3.3163 4.0065 1.449 1.449 4.3989 4.3989 2.5316 1.8413 4.0065 3.3163 0.7339 3.0786 -0.2307 2.2568 0.591 -1.9723 -3.6165 8 8 8 8 8 8 8 8 8 8 8 3 3 18 18 20 21 22 23 25 26 27 25 28 20 21 22 23 24 24 26 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 786 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006010000000000000000000000001200000003C408000000000000081C000001E04504000012C0CC1D80430018340000A8C02A45240704301902408144888198800E8082032A09531842100208000A88BD71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[1,4-dioxo-3-(1-piperidyl)-2-naphthyl]thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-[1,4-dioxo-3-(1-piperidinyl)-2-naphthalenyl]-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-<I>N</I>-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)thiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)thiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1,4-bis(oxidanylidene)-3-piperidin-1-yl-naphthalen-2-yl]-5-bromanyl-thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-bromo-N-(1,4-diketo-3-piperidino-2-naphthyl)thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17BrN2O4S2/c20-14-8-9-15(27-14)28(25,26)21-16-17(22-10-4-1-5-11-22)19(24)13-7-3-2-6-12(13)18(16)23/h2-3,6-9,21H,1,4-5,10-11H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DOASGFGKNXJBBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 479.98131 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17BrN2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br 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 2021.05.07 479.98131 28 0 0 0 0 0 0 0 1 -1