43761191 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 1 1 2 2 5 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 3 4 8 12 13 20 9 9 10 11 23 30 31 20 13 21 22 14 15 16 17 18 16 24 17 25 26 27 19 28 20 29 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 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 3.675 3.618 4.675 2.675 3.4901 4.8913 3.675 3.675 3.8968 2.809 3.675 3.675 2.809 2.809 4.5411 2.809 4.5411 2 2.309 3.309 2.597 2.1984 4.212 2.2721 5.078 2.2721 5.078 1.4103 1.9446 4.212 3.1381 3.7257 -2.3621 3.7257 3.7257 -5.0357 -4.0176 -0.2743 4.7257 -4.1222 -0.7743 0.7257 2.7257 -1.7743 1.2257 1.2257 2.2257 2.2257 -2.3621 -3.3131 -3.3131 -0.1917 -0.882 -0.5843 0.9157 0.9157 2.5357 2.5357 -2.1705 -3.8147 5.0357 5.0357 8 8 8 8 8 8 8 8 8 8 8 2 2 11 11 12 12 13 14 15 18 19 13 20 14 15 16 17 18 16 17 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C073380040000000000000000000000000012000000030000000000000000001C000001E0414400000080CC1D00430C582D044428900A5525370C208102D22002888998E6CCA0E2632C4B5BB8F3928E4D011D8E987BC11020000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(5-nitro-2-furanyl)methylamino]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H11N3O5S/c12-20(17,18)10-4-1-8(2-5-10)13-7-9-3-6-11(19-9)14(15)16/h1-6,13H,7H2,(H2,12,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CDJQUHXDJBLANV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.04194163 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H11N3O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NCC2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1NCC2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 140 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.04194163 20 0 0 0 0 0 0 0 1 -1