4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid

C24H22N2O7S2 — CID 46212944

IUPAC4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCS(=O)(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIInChI=1S/C24H22N2O7S2/c1-15-11-16(2)13-20(12-15)35(32,33)26-9-10-34(30,31)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)
InChIKeyBUOGZYOUILUACF-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.24
Rot. Bonds5

About 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid

4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid (PubChem CID 46212944) has the molecular formula C24H22N2O7S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid
PubChem CID46212944
Molecular FormulaC24H22N2O7S2
Molecular Weight514.58 g/mol
Exact Mass514.09
IUPAC Name4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid
SMILESCc1cc(C)cc(S(=O)(=O)N2CCS(=O)(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1
InChIInChI=1S/C24H22N2O7S2/c1-15-11-16(2)13-20(12-15)35(32,33)26-9-10-34(30,31)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)
InChIKeyBUOGZYOUILUACF-UHFFFAOYSA-N
XLogP3.24
TPSA137.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid (CID 46212944) is 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid is Cc1cc(C)cc(S(=O)(=O)N2CCS(=O)(=O)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)c1.
What is the InChIKey of 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid?
The InChIKey is BUOGZYOUILUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O7S2/c1-15-11-16(2)13-20(12-15)35(32,33)26-9-10-34(30,31)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-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid?
4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid has a molecular weight of 514.58 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-dimethylphenyl)sulfonyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 46212944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).