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

C17H16N2O6S — CID 1093449

IUPACethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIInChI=1S/C17H16N2O6S/c1-3-24-16(20)11-4-6-12(7-5-11)18-26(22,23)13-8-9-14-15(10-13)25-17(21)19(14)2/h4-10,18H,3H2,1-2H3
InChIKeyLQDXKBVVWFOXLJ-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.11
Rot. Bonds5

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

ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (PubChem CID 1093449) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
PubChem CID1093449
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Nameethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1
InChIInChI=1S/C17H16N2O6S/c1-3-24-16(20)11-4-6-12(7-5-11)18-26(22,23)13-8-9-14-15(10-13)25-17(21)19(14)2/h4-10,18H,3H2,1-2H3
InChIKeyLQDXKBVVWFOXLJ-UHFFFAOYSA-N
XLogP2.11
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.11
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-{2-[4-(Pyrrolidine-1-sulfonyl)-phenoxy]-acetylamino}-benzoic acid ethyl ester
CID 1084214
4-(3-Methyl-2-oxo-2,3-dihydro-benzooxazole-6-sulfonylamino)-benzoic acid
CID 1093447
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 ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate (CID 1093449) is ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is CCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1.
What is the InChIKey of ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
The InChIKey is LQDXKBVVWFOXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6S/c1-3-24-16(20)11-4-6-12(7-5-11)18-26(22,23)13-8-9-14-15(10-13)25-17(21)19(14)2/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate?
ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate has a molecular weight of 376.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 1093449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).