56951829 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 35 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 6 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 14 15 7 8 10 23 23 28 17 20 11 12 13 16 37 14 29 30 15 31 32 16 17 33 34 35 36 20 18 19 21 20 22 24 38 25 39 26 25 40 41 27 42 28 43 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 2 1 1 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 4.8198 2 3.732 4.5411 5.4641 5.4641 2.732 4.732 3.732 3.732 3.732 2.866 4.5981 2.866 2 4.5981 5.4641 6.3301 6.3301 5.4641 7.2241 7.2241 3.732 8.1301 8.1301 2.923 3.232 4.232 4.3426 3.9441 2.4675 3.2646 3.2646 2.4675 1.3894 1.788 3.1951 7.2169 7.2169 8.6659 8.6659 2.3334 2.8676 -3.9239 3.4239 -0.5761 -2.1639 3.4239 -0.5761 -0.5761 -0.5761 2.4239 0.4239 3.4239 1.9239 1.9239 3.9239 2.4239 0.9239 2.4239 1.9239 0.9239 0.4239 2.4586 0.3893 -1.5761 1.9447 0.9031 -2.1639 -3.1149 -3.1149 3.3163 4.0065 1.449 1.449 4.3989 4.3989 2.5316 1.8413 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 4 4 18 18 19 21 22 23 24 26 27 23 28 19 21 22 24 25 26 25 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38006010000000000000000000000001200000003C408000000000000081C000001E04504000012C0CC5D804B0018340000A8C02A45240704301902408144888198800E8082032A09531842100208000A88BD71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-(1,4-dioxo-3-thiomorpholino-2-naphthyl)thiophene-2-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-(1,4-dioxo-3-thiomorpholin-4-yl-2-naphthalenyl)-2-thiophenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-<I>N</I>-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)thiophene-2-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-(1,4-dioxo-3-thiomorpholin-4-ylnaphthalen-2-yl)thiophene-2-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1,4-bis(oxidanylidene)-3-thiomorpholin-4-yl-naphthalen-2-yl]-5-bromanyl-thiophene-2-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-bromo-N-(1,4-diketo-3-thiomorpholino-2-naphthyl)thiophene-2-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H15BrN2O4S3/c19-13-5-6-14(27-13)28(24,25)20-15-16(21-7-9-26-10-8-21)18(23)12-4-2-1-3-11(12)17(15)22/h1-6,20H,7-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GLZVENOQRMKNNU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.93773 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H15BrN2O4S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSCCN1C2=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 2021.10.14 C1CSCCN1C2=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 2021.10.14 146 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.93773 28 0 0 0 0 0 0 0 1 -1