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

C15H12N2O6S — CID 974155

IUPACmethyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C15H12N2O6S/c1-22-14(18)9-2-4-10(5-3-9)17-24(20,21)11-6-7-12-13(8-11)23-15(19)16-12/h2-8,17H,1H3,(H,16,19)
InChIKeySSDDVTVCIMSBTR-UHFFFAOYSA-N
MW348.34 g/mol
LogP1.71
Rot. Bonds4

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

methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (PubChem CID 974155) has the molecular formula C15H12N2O6S and a molecular weight of 348.34 g/mol. Its IUPAC name is methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
PubChem CID974155
Molecular FormulaC15H12N2O6S
Molecular Weight348.34 g/mol
Exact Mass348.04
IUPAC Namemethyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C15H12N2O6S/c1-22-14(18)9-2-4-10(5-3-9)17-24(20,21)11-6-7-12-13(8-11)23-15(19)16-12/h2-8,17H,1H3,(H,16,19)
InChIKeySSDDVTVCIMSBTR-UHFFFAOYSA-N
XLogP1.71
TPSA118.47 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 ≤ 51.71
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
4-((3-Methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-6-sulfonamido)methyl)benzoic acid
CID 4885703
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
ethyl 4-[(2-oxo-3H-1,3-benzoxazol-5-yl)sulfonylamino]benzoate
CID 2538398
N-[2-methoxy-4-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfamoyl]phenyl]acetamide
CID 2542429
N-(2,5-dimethylphenyl)-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 974154
2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoic acid
CID 7465292

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (CID 974155) is methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The InChIKey is SSDDVTVCIMSBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S/c1-22-14(18)9-2-4-10(5-3-9)17-24(20,21)11-6-7-12-13(8-11)23-15(19)16-12/h2-8,17H,1H3,(H,16,19).
What are the key properties of methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate has a molecular weight of 348.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 974155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).