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

C16H14N2O6S — CID 3849534

IUPACmethyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H14N2O6S/c1-18(13-6-4-3-5-11(13)15(19)23-2)25(21,22)10-7-8-12-14(9-10)24-16(20)17-12/h3-9H,1-2H3,(H,17,20)
InChIKeyPWKUYRHYNCEJRC-UHFFFAOYSA-N
MW362.36 g/mol
LogP1.73
Rot. Bonds4

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

methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate (PubChem CID 3849534) has the molecular formula C16H14N2O6S and a molecular weight of 362.36 g/mol. Its IUPAC name is methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate
PubChem CID3849534
Molecular FormulaC16H14N2O6S
Molecular Weight362.36 g/mol
Exact Mass362.06
IUPAC Namemethyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C16H14N2O6S/c1-18(13-6-4-3-5-11(13)15(19)23-2)25(21,22)10-7-8-12-14(9-10)24-16(20)17-12/h3-9H,1-2H3,(H,17,20)
InChIKeyPWKUYRHYNCEJRC-UHFFFAOYSA-N
XLogP1.73
TPSA109.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-bromo-3-methylphenyl)sulfonyl-methylamino]benzoate
CID 78830692
ethyl 2-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]benzoate
CID 94109831
3-[benzyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]propanoic acid
CID 45328014
methyl 2-[(2,5-dimethylphenyl)sulfonyl-methylamino]benzoate
CID 78830595
N-(2-hydroxy-2-thiophen-2-ylethyl)-N-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110663726
N-[2-(4-methoxyphenyl)ethyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110288023
methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbenzoate
CID 22633899
N-[2-methyl-6-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 43069476
N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 43018778
N-(3-fluorophenyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 24686498
N-methyl-2-oxo-N-(pyridin-4-ylmethyl)-3H-1,3-benzoxazole-6-sulfonamide
CID 110724834
methyl 4,5-dimethoxy-2-[methyl(naphthalen-2-ylsulfonyl)amino]benzoate
CID 100535703

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate?
The IUPAC name of methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate (CID 3849534) is methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate?
The canonical SMILES for methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate is COC(=O)c1ccccc1N(C)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate?
The InChIKey is PWKUYRHYNCEJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S/c1-18(13-6-4-3-5-11(13)15(19)23-2)25(21,22)10-7-8-12-14(9-10)24-16(20)17-12/h3-9H,1-2H3,(H,17,20).
What are the key properties of methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate?
methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate has a molecular weight of 362.36 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]amino]benzoate is sourced from PubChem (CID 3849534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).