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

C34H37N7O6S2 — CID 158577800

IUPAC4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.Cc1cccc2c1/C(=C/N(C)C)C(=O)N2.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N3O3S.C12H14N2O.C6H8N2O2S/c1-10-3-2-4-14-15(10)13(16(20)19-14)9-18-11-5-7-12(8-6-11)23(17,21)22;1-8-5-4-6-10-11(8)9(7-14(2)3)12(15)13-10;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,19-20H,1H3,(H2,17,21,22);4-7H,1-3H3,(H,13,15);1-4H,7H2,(H2,8,9,10)/b18-9+;9-7-;
InChIKeyJMAMOEXPILBMDO-RQKZFSQZSA-N
MW703.85 g/mol
LogP4.35
Rot. Bonds5

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

4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide (PubChem CID 158577800) has the molecular formula C34H37N7O6S2 and a molecular weight of 703.85 g/mol. Its IUPAC name is 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
PubChem CID158577800
Molecular FormulaC34H37N7O6S2
Molecular Weight703.85 g/mol
Exact Mass703.22
IUPAC Name4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide
SMILESCc1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.Cc1cccc2c1/C(=C/N(C)C)C(=O)N2.Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H15N3O3S.C12H14N2O.C6H8N2O2S/c1-10-3-2-4-14-15(10)13(16(20)19-14)9-18-11-5-7-12(8-6-11)23(17,21)22;1-8-5-4-6-10-11(8)9(7-14(2)3)12(15)13-10;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,19-20H,1H3,(H2,17,21,22);4-7H,1-3H3,(H,13,15);1-4H,7H2,(H2,8,9,10)/b18-9+;9-7-;
InChIKeyJMAMOEXPILBMDO-RQKZFSQZSA-N
XLogP4.35
TPSA227.06 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 54.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135399982
3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-N-methyl-1H-indole-6-carboxamide
CID 136149420
N-ethyl-2-hydroxy-N-methyl-3-[N-[4-[methyl(methylsulfonyl)amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
CID 136149429
US8987474, Rpm304
CID 135971713
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
2-[3-[[2-hydroxy-3-[[4-(methylsulfamoyl)phenyl]iminomethyl]-1H-indol-6-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 136382590
N-[3-[[2-hydroxy-3-[[4-(methylsulfamoyl)phenyl]iminomethyl]-1H-indol-6-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 136382591
3,5-difluoro-N-[3-[2-hydroxy-3-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1H-indole-6-carbonyl]phenyl]benzenesulfonamide
CID 136402200
N-cyclobutyl-5-(3,3-difluoropyrrolidin-1-yl)sulfonyl-2-hydroxy-3-[N-[4-(4-methylpiperazin-1-yl)phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxamide
CID 136456763
4-{[-3-Oxo-3-(4-{[(-2-oxoindolin-3-ylidene)methyl]amino}phenyl)prop-1-en-1-yl]amino}benzenesulfonamide
CID 168430218
N-[4-[2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-methylphenyl)methyl]-1H-indol-3-yl]ethylsulfamoyl]phenyl]acetamide
CID 54695386

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide (CID 158577800) is 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide is Cc1cccc2[nH]c(O)c(/C=N/c3ccc(S(N)(=O)=O)cc3)c12.Cc1cccc2c1/C(=C/N(C)C)C(=O)N2.Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
The InChIKey is JMAMOEXPILBMDO-RQKZFSQZSA-N. The full InChI is InChI=1S/C16H15N3O3S.C12H14N2O.C6H8N2O2S/c1-10-3-2-4-14-15(10)13(16(20)19-14)9-18-11-5-7-12(8-6-11)23(17,21)22;1-8-5-4-6-10-11(8)9(7-14(2)3)12(15)13-10;7-5-1-3-6(4-2-5)11(8,9)10/h2-9,19-20H,1H3,(H2,17,21,22);4-7H,1-3H3,(H,13,15);1-4H,7H2,(H2,8,9,10)/b18-9+;9-7-;.
What are the key properties of 4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide?
4-aminobenzenesulfonamide;(3Z)-3-(dimethylaminomethylidene)-4-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide has a molecular weight of 703.85 g/mol, XLogP of 4.35, 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-methyl-1H-indol-2-one;4-[(2-hydroxy-4-methyl-1H-indol-3-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 158577800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).