66895 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 16 8 8 7 7 7 7 7 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 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 2 3 6 9 5 12 15 28 29 16 30 31 17 32 33 10 11 13 21 14 22 13 14 23 24 16 19 18 18 20 25 20 26 27 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 3.403 2.903 3.903 6.8671 7.7331 2.5369 9.4651 11.1972 4.269 5.135 4.269 6.001 6.001 5.135 8.5991 9.4651 10.3312 10.3312 8.5991 9.4651 5.135 3.732 6.538 5.135 10.8681 8.0622 9.4651 2 2.5369 10.0021 8.9282 11.1972 11.7341 1.5 0.634 2.366 -0.5 0 2 1 -2 1 1.5 0 0 1 -0.5 -0.5 0 -1.5 -0.5 -1.5 -2 2.12 -0.31 1.31 -1.12 -0.19 -1.81 -2.62 1.69 2.62 1.31 1.31 -2.62 -1.69 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 12 15 15 16 17 17 19 10 11 13 14 13 14 16 19 18 18 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 439 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B000400000000000000000000000000000000000306000000000000000014000001C0418400000080881500030C180400002820024424070C2001020020008881800748808602280D1D180200060900008C8071000000000048000040000200009000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-diaminophenyl)azobenzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-diaminophenyl)azobenzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(2,4-diaminophenyl)diazenyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2,4-bis(azanyl)phenyl]diazenyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2,4-diaminophenyl)azobenzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H13N5O2S/c13-8-1-6-12(11(14)7-8)17-16-9-2-4-10(5-3-9)20(15,18)19/h1-7H,13-14H2,(H2,15,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ABBQGOCHXSPKHJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.07899585 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H13N5O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 291.07899585 20 0 0 0 0 0 0 0 1 -1