4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid

C23H19ClN2O7S — CID 24763463

IUPAC4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H19ClN2O7S/c1-32-20-9-6-17(24)11-21(20)34(30,31)26-13-33-12-16-3-2-15(10-19(16)26)22(27)25-18-7-4-14(5-8-18)23(28)29/h2-11H,12-13H2,1H3,(H,25,27)(H,28,29)
InChIKeyWWGQATFYPYHRAM-UHFFFAOYSA-N
MW502.93 g/mol
LogP3.98
Rot. Bonds6

About 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid

4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid (PubChem CID 24763463) has the molecular formula C23H19ClN2O7S and a molecular weight of 502.93 g/mol. Its IUPAC name is 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
PubChem CID24763463
Molecular FormulaC23H19ClN2O7S
Molecular Weight502.93 g/mol
Exact Mass502.06
IUPAC Name4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C23H19ClN2O7S/c1-32-20-9-6-17(24)11-21(20)34(30,31)26-13-33-12-16-3-2-15(10-19(16)26)22(27)25-18-7-4-14(5-8-18)23(28)29/h2-11H,12-13H2,1H3,(H,25,27)(H,28,29)
InChIKeyWWGQATFYPYHRAM-UHFFFAOYSA-N
XLogP3.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]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-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050815
2-Chloro-4-[({1-[(5-Chloro-2-Methoxyphenyl)sulfonyl]-4-Methyl-2,3-Dihydro-1h-Indol-6-Yl}carbonyl)amino]benzoic Acid
CID 16050909
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-2,3-dihydro-1H-indole-6-carbonyl]-amino}-benzoic acid
CID 15984085
2-[4-[[1-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]phenyl]acetic acid
CID 24825719
5-chloro-2-methoxy-N-(6-oxo-5H-phenanthridin-2-yl)benzenesulfonamide
CID 155533716
Methyl 4-[({4-[(5-chloro-2-methoxyphenyl)sulfonyl]piperazin-1-yl}acetyl)amino]benzoate
CID 3241572
2-Fluoro-4-{[1-(2-methoxy-5-methyl-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}benzoic acid
CID 16050619
4-{[1-(5-Chloro-2-methoxy-benzenesulfonyl)-1,2,3,4-tetrahydro-quinoline-7-carbonyl]-amino}-2-fluoro-benzoic acid
CID 16050715
4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-3,4-dihydro-2H-quinoline-7-carbonyl]amino]benzoic acid
CID 16050810
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-4-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050908
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]-2-fluorobenzoic acid
CID 16050910
4-[[1-(5-Chloro-2-methoxyphenyl)sulfonyl-3-methyl-2,3-dihydroindole-6-carbonyl]amino]benzoic acid
CID 16050911

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid (CID 24763463) is 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid is COc1ccc(Cl)cc1S(=O)(=O)N1COCc2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
The InChIKey is WWGQATFYPYHRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O7S/c1-32-20-9-6-17(24)11-21(20)34(30,31)26-13-33-12-16-3-2-15(10-19(16)26)22(27)25-18-7-4-14(5-8-18)23(28)29/h2-11H,12-13H2,1H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid?
4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid has a molecular weight of 502.93 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(5-chloro-2-methoxyphenyl)sulfonyl-2,4-dihydro-3,1-benzoxazine-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 24763463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).