4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid

C16H14N2O6S — CID 4885703

IUPAC4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C16H14N2O6S/c1-18-13-7-6-12(8-14(13)24-16(18)21)25(22,23)17-9-10-2-4-11(5-3-10)15(19)20/h2-8,17H,9H2,1H3,(H,19,20)
InChIKeyNCCNRROKIPEFHH-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.31
Rot. Bonds5

About 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid

4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid (PubChem CID 4885703) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid
PubChem CID4885703
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Name4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid
SMILESCn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C16H14N2O6S/c1-18-13-7-6-12(8-14(13)24-16(18)21)25(22,23)17-9-10-2-4-11(5-3-10)15(19)20/h2-8,17H,9H2,1H3,(H,19,20)
InChIKeyNCCNRROKIPEFHH-UHFFFAOYSA-N
XLogP1.31
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-methyl-N-(4-methylphenyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 751870
3-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid
CID 654332
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
N~1~-benzyl-N~1~-methyl-N~3~-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-beta-alaninamide
CID 3237896
N~3~-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-6-yl)sulfonyl]-N~1~-(2-phenylethyl)-beta-alaninamide
CID 3239746
3-methyl-2-oxo-N-[3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-1,3-benzoxazole-6-sulfonamide
CID 3241000

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid (CID 4885703) is 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid is Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid?
The InChIKey is NCCNRROKIPEFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-18-13-7-6-12(8-14(13)24-16(18)21)25(22,23)17-9-10-2-4-11(5-3-10)15(19)20/h2-8,17H,9H2,1H3,(H,19,20).
What are the key properties of 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid?
4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid has a molecular weight of 362.36 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]methyl]benzoic acid is sourced from PubChem (CID 4885703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).