4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid

C24H22N2O6S2 — CID 46212945

IUPAC4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCS(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIInChI=1S/C24H22N2O6S2/c1-15-11-16(2)13-20(12-15)34(31,32)26-9-10-33(30)22-8-5-18(14-21(22)26)23(27)25-19-6-3-17(4-7-19)24(28)29/h3-8,11-14H,9-10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyAAWUFMNLYZZSJH-UHFFFAOYSA-N
MW498.58 g/mol
LogP3.57
Rot. Bonds5

About 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid

4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid (PubChem CID 46212945) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid
PubChem CID46212945
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Name4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCS(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIInChI=1S/C24H22N2O6S2/c1-15-11-16(2)13-20(12-15)34(31,32)26-9-10-33(30)22-8-5-18(14-21(22)26)23(27)25-19-6-3-17(4-7-19)24(28)29/h3-8,11-14H,9-10H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyAAWUFMNLYZZSJH-UHFFFAOYSA-N
XLogP3.57
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-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-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid
CID 46212944
2-[4-[[1-(3,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962709
2-[4-[[4-(5-chloro-2-methoxyphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]phenyl]acetic acid
CID 46213896
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-4-methylbenzamide
CID 18565156
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
3,4-dimethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 16825758
4-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 28914625
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chloro-3-[(3,5-dimethylphenyl)sulfamoyl]benzamide
CID 4001092
4-[(3,5-dimethylphenyl)sulfamoyl]-N-phenylbenzamide
CID 109061613
1-(benzenesulfonyl)-N-(4-ethoxyphenyl)-2,3-dihydroindole-5-carboxamide
CID 46262869
3,4-diethoxy-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 27655748
1-(4-bromophenyl)sulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 46262940

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid (CID 46212945) is 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid is Cc1cc(C)cc(S(=O)(=O)N2CCS(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1.
What is the InChIKey of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid?
The InChIKey is AAWUFMNLYZZSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-15-11-16(2)13-20(12-15)34(31,32)26-9-10-33(30)22-8-5-18(14-21(22)26)23(27)25-19-6-3-17(4-7-19)24(28)29/h3-8,11-14H,9-10H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid?
4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid has a molecular weight of 498.58 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylphenyl)sulfonyl-1-oxo-2,3-dihydro-1λ4,4-benzothiazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 46212945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).