3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid

C15H12N2O6S — CID 654332

IUPAC3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid
SMILESCn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C15H12N2O6S/c1-17-12-6-5-11(8-13(12)23-15(17)20)24(21,22)16-10-4-2-3-9(7-10)14(18)19/h2-8,16H,1H3,(H,18,19)
InChIKeyCTRKEJDDVZYURF-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.63
Rot. Bonds4

About 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid

3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid (PubChem CID 654332) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid
PubChem CID654332
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Name3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid
SMILESCn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C15H12N2O6S/c1-17-12-6-5-11(8-13(12)23-15(17)20)24(21,22)16-10-4-2-3-9(7-10)14(18)19/h2-8,16H,1H3,(H,18,19)
InChIKeyCTRKEJDDVZYURF-UHFFFAOYSA-N
XLogP1.63
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(((2-Methoxyphenyl)methylamino)sulfonyl)benzoic acid
CID 2360199
2-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid
CID 1093450
4-Methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid
CID 1871651
4-((3-Methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonamido)methyl)benzoic acid
CID 4885703
N-(3-ethylphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 3245899
N-(3-fluoro-4-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 5308219
3-methyl-N-(4-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 751870
4-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid
CID 1093447
4-[(3-Methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid ethyl ester
CID 1093449
2-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid methyl ester
CID 1093451
3-methyl-2-oxo-N-(2-phenylethyl)-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 1093460
3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonic acid benzylamide
CID 1093461

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid?
The IUPAC name of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid (CID 654332) is 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid is Cn1c(=O)oc2cc(S(=O)(=O)Nc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid?
The InChIKey is CTRKEJDDVZYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S/c1-17-12-6-5-11(8-13(12)23-15(17)20)24(21,22)16-10-4-2-3-9(7-10)14(18)19/h2-8,16H,1H3,(H,18,19).
What are the key properties of 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid?
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid has a molecular weight of 348.34 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 654332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).