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

C16H14N2O6S — CID 1093448

IUPACmethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIInChI=1S/C16H14N2O6S/c1-18-13-8-7-12(9-14(13)24-16(18)20)25(21,22)17-11-5-3-10(4-6-11)15(19)23-2/h3-9,17H,1-2H3
InChIKeyIWZIWPPYILHPLE-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.72
Rot. Bonds4

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

methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (PubChem CID 1093448) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
PubChem CID1093448
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Namemethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIInChI=1S/C16H14N2O6S/c1-18-13-8-7-12(9-14(13)24-16(18)20)25(21,22)17-11-5-3-10(4-6-11)15(19)23-2/h3-9,17H,1-2H3
InChIKeyIWZIWPPYILHPLE-UHFFFAOYSA-N
XLogP1.72
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid
CID 1093450
3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(2-methoxyphenyl)propanamide
CID 1317129
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
N-(3,4-dimethylphenyl)-3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-6-sulfonamide
CID 20858997
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (CID 1093448) is methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1.
What is the InChIKey of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The InChIKey is IWZIWPPYILHPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-18-13-8-7-12(9-14(13)24-16(18)20)25(21,22)17-11-5-3-10(4-6-11)15(19)23-2/h3-9,17H,1-2H3.
What are the key properties of methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate has a molecular weight of 362.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 1093448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).