4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide

C32H31I2N7O6S2 — CID 158795516

IUPAC4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide
SMILESCN(C)/C=C1\C(=O)Nc2cccc(I)c21.NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cccc(I)c23)cc1.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H12IN3O3S.C11H11IN2O.C6H8N2O2S/c16-12-2-1-3-13-14(12)11(15(20)19-13)8-18-9-4-6-10(7-5-9)23(17,21)22;1-14(2)6-7-10-8(12)4-3-5-9(10)13-11(7)15;7-5-1-3-6(4-2-5)11(8,9)10/h1-8,19-20H,(H2,17,21,22);3-6H,1-2H3,(H,13,15);1-4H,7H2,(H2,8,9,10)/b18-8+;7-6-;
InChIKeyVFAWUNHVWICZMA-KHBOMMPWSA-N
MW927.58 g/mol
LogP4.94
Rot. Bonds5

About 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide

4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 158795516) has the molecular formula C32H31I2N7O6S2 and a molecular weight of 927.58 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide
PubChem CID158795516
Molecular FormulaC32H31I2N7O6S2
Molecular Weight927.58 g/mol
Exact Mass926.99
IUPAC Name4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide
SMILESCN(C)/C=C1\C(=O)Nc2cccc(I)c21.NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cccc(I)c23)cc1.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C15H12IN3O3S.C11H11IN2O.C6H8N2O2S/c16-12-2-1-3-13-14(12)11(15(20)19-13)8-18-9-4-6-10(7-5-9)23(17,21)22;1-14(2)6-7-10-8(12)4-3-5-9(10)13-11(7)15;7-5-1-3-6(4-2-5)11(8,9)10/h1-8,19-20H,(H2,17,21,22);3-6H,1-2H3,(H,13,15);1-4H,7H2,(H2,8,9,10)/b18-8+;7-6-;
InChIKeyVFAWUNHVWICZMA-KHBOMMPWSA-N
XLogP4.94
TPSA227.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.58
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Indirubin derivative, 22
CID 135423101
4-{[(2-oxoindolin-3-ylidene)methyl]amino}-N-(4-sulfamoylphenyl)benzamide
CID 168430187
N-[2-(diethylamino)ethyl]-7-[5-[(4-fluorophenyl)sulfamoyl]-2-hydroxy-1H-indol-3-yl]-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
CID 90850668
N-[3-[[2-hydroxy-3-[[4-(methylsulfamoyl)phenyl]iminomethyl]-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 136382591
4-{[-3-Oxo-3-(4-{[(-2-oxoindolin-3-ylidene)methyl]amino}phenyl)prop-1-en-1-yl]amino}benzenesulfonamide
CID 168430218
N-[2-(diethylamino)ethyl]-7-[2-hydroxy-5-(methylsulfamoyl)-1H-indol-3-yl]-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
CID 90869267
N-[2-(dimethylamino)ethyl]-6-[2-hydroxy-5-(methylsulfamoyl)-1H-indol-3-yl]-2-methyl-1,4-dihydrocyclopenta[b]pyrrole-3-carboxamide
CID 90983824
N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
CID 91103594
N-[2-(diethylamino)ethyl]-7-[2-hydroxy-5-(propan-2-ylsulfamoyl)-1H-indol-3-yl]-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
CID 91206675
N-[2-hydroxy-3-[C-phenyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]carbonimidoyl]-1H-indol-5-yl]pyridine-3-sulfonamide
CID 135404363
N-[4-[[[5-(benzenesulfonamido)-2-hydroxy-1H-indol-3-yl]-phenylmethylidene]amino]phenyl]-N-methylacetamide
CID 135450166
(Z)-3-{1-[4-(N-dimethylaminocarbonylmethyl-N-phenylsulphonyl-amino)-phenylamino]-1-phenyl-methylidene}-2-indolinone
CID 135622180

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide (CID 158795516) is 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide is CN(C)/C=C1\C(=O)Nc2cccc(I)c21.NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cccc(I)c23)cc1.Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is VFAWUNHVWICZMA-KHBOMMPWSA-N. The full InChI is InChI=1S/C15H12IN3O3S.C11H11IN2O.C6H8N2O2S/c16-12-2-1-3-13-14(12)11(15(20)19-13)8-18-9-4-6-10(7-5-9)23(17,21)22;1-14(2)6-7-10-8(12)4-3-5-9(10)13-11(7)15;7-5-1-3-6(4-2-5)11(8,9)10/h1-8,19-20H,(H2,17,21,22);3-6H,1-2H3,(H,13,15);1-4H,7H2,(H2,8,9,10)/b18-8+;7-6-;.
What are the key properties of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 927.58 g/mol, XLogP of 4.94, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-iodo-1H-indol-2-one;4-[(2-hydroxy-4-iodo-1H-indol-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 158795516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).