4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid

C24H23N5O6S — CID 22222239

IUPAC4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
SMILESCOc1cc2nc(Nc3ccc(C(=O)O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)c2cc1OC
InChIInChI=1S/C24H23N5O6S/c1-34-20-11-18-19(12-21(20)35-2)28-24(27-16-7-5-15(6-8-16)23(30)31)29-22(18)26-13-14-3-9-17(10-4-14)36(25,32)33/h3-12H,13H2,1-2H3,(H,30,31)(H2,25,32,33)(H2,26,27,28,29)
InChIKeyZWLUHLBUABZSRF-UHFFFAOYSA-N
MW509.54 g/mol
LogP3.35
Rot. Bonds9

About 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid

4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid (PubChem CID 22222239) has the molecular formula C24H23N5O6S and a molecular weight of 509.54 g/mol. Its IUPAC name is 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
PubChem CID22222239
Molecular FormulaC24H23N5O6S
Molecular Weight509.54 g/mol
Exact Mass509.14
IUPAC Name4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid
SMILESCOc1cc2nc(Nc3ccc(C(=O)O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)c2cc1OC
InChIInChI=1S/C24H23N5O6S/c1-34-20-11-18-19(12-21(20)35-2)28-24(27-16-7-5-15(6-8-16)23(30)31)29-22(18)26-13-14-3-9-17(10-4-14)36(25,32)33/h3-12H,13H2,1-2H3,(H,30,31)(H2,25,32,33)(H2,26,27,28,29)
InChIKeyZWLUHLBUABZSRF-UHFFFAOYSA-N
XLogP3.35
TPSA165.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[[6,7-dimethoxy-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
CID 70036120
4-[[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]benzoic acid
CID 21003534
ethyl 2-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate;molecular hydrogen
CID 157094812
4-methyl-2-(4-sulfamoylanilino)quinazoline-7-carboxylic acid
CID 67080801
N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;4-[[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 162253272
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907
methyl 4-[[4-[(4-methylphenyl)methylamino]quinazolin-2-yl]amino]benzoate
CID 71690791
2-N-(4-methoxyphenyl)-4-N-[(4-methoxyphenyl)methyl]quinazoline-2,4-diamine
CID 71690865
6,7-dimethoxy-4-N-[2-(4-methoxyphenyl)ethyl]-2-N-[4-(trifluoromethyl)phenyl]quinazoline-2,4-diamine
CID 117088064
6,7-dimethoxy-2-N,4-N-bis(4-methylphenyl)quinazoline-2,4-diamine;hydrochloride
CID 44532601
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
N-[4-[[2-(1,3-benzodioxol-5-ylmethylamino)-6,7-dimethoxyquinazolin-4-yl]amino]phenyl]acetamide
CID 117092333

Frequently Asked Questions

What is the IUPAC name of 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid (CID 22222239) is 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid is COc1cc2nc(Nc3ccc(C(=O)O)cc3)nc(NCc3ccc(S(N)(=O)=O)cc3)c2cc1OC.
What is the InChIKey of 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
The InChIKey is ZWLUHLBUABZSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O6S/c1-34-20-11-18-19(12-21(20)35-2)28-24(27-16-7-5-15(6-8-16)23(30)31)29-22(18)26-13-14-3-9-17(10-4-14)36(25,32)33/h3-12H,13H2,1-2H3,(H,30,31)(H2,25,32,33)(H2,26,27,28,29).
What are the key properties of 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid?
4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid has a molecular weight of 509.54 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,7-dimethoxy-4-[(4-sulfamoylphenyl)methylamino]quinazolin-2-yl]amino]benzoic acid is sourced from PubChem (CID 22222239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).