644675 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 16 16 16 8 8 8 8 8 7 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 2 2 3 3 4 4 7 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 18 19 19 19 20 20 21 5 6 9 11 11 21 14 22 15 22 16 22 10 16 12 13 18 14 23 17 24 15 17 19 25 20 26 27 28 29 21 30 31 2 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 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 4.4487 3.4782 8.859 8.859 3.9487 4.9487 4.4487 10.4426 5.3147 6.1808 3.5827 7.0468 6.1808 7.9128 7.9128 5.3147 7.0468 2.6691 6.1808 2 2.5 9.4426 7.0468 5.6438 7.0468 2.5402 6.4908 6.7177 5.8708 1.3834 2.2478 -0.1488 -1.6433 0.1559 -1.4535 0.7172 -1.0148 1.8512 -0.6488 0.3512 -0.1488 -0.6488 0.3512 -1.1488 -0.1488 -1.1488 1.3512 -1.6488 -0.242 1.8512 -0.9852 -1.8512 -0.6488 0.9712 -1.4588 -2.2688 0.3644 1.3143 2.1612 2.3882 -0.9204 -2.4176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 10 10 11 12 13 14 15 18 20 11 21 14 22 15 22 12 13 18 14 17 15 17 20 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 573 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072380060000000000000000000000000012240000030000000000000004801C000001E0400400000080C85D000B2CF8200040A8C0025525870C30990212A1048881A066C880C2622E4B19B84322C64C411E8E807B040000000400000200020000080000040004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-oxo-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-oxo-1,3-benzoxathiol-5-yl)-<I>N</I>-thiophen-2-ylsulfonylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-oxo-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-oxidanylidene-1,3-benzoxathiol-5-yl)-N-thiophen-2-ylsulfonyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-keto-1,3-benzoxathiol-5-yl)-N-(2-thienylsulfonyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H9NO5S3/c1-8(15)14(22(17,18)12-3-2-6-20-12)9-4-5-10-11(7-9)21-13(16)19-10/h2-7H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GEUQHFHLRHDTPU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.96428591 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H9NO5S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 355.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N(C1=CC2=C(C=C1)OC(=O)S2)S(=O)(=O)C3=CC=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N(C1=CC2=C(C=C1)OC(=O)S2)S(=O)(=O)C3=CC=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 143 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.96428591 22 0 0 0 0 0 0 0 1 -1