2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid

C12H14N2O6S — CID 17175027

IUPAC2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)O)NC(=O)CO2
InChIInChI=1S/C12H14N2O6S/c1-7-3-9-8(13-11(15)6-20-9)4-10(7)21(18,19)14(2)5-12(16)17/h3-4H,5-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyACLYJWFUENSYKC-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.03
Rot. Bonds4

About 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid

2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid (PubChem CID 17175027) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
PubChem CID17175027
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
SMILESCc1cc2c(cc1S(=O)(=O)N(C)CC(=O)O)NC(=O)CO2
InChIInChI=1S/C12H14N2O6S/c1-7-3-9-8(13-11(15)6-20-9)4-10(7)21(18,19)14(2)5-12(16)17/h3-4H,5-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyACLYJWFUENSYKC-UHFFFAOYSA-N
XLogP0.03
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetic acid
CID 120666197
N-(2-methylbutan-2-yl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808599
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
N-(4-chloro-2-methylphenyl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808546
N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide
CID 50808581
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 50808547
4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15599397
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 120666214
N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid (CID 17175027) is 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid is Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)O)NC(=O)CO2.
What is the InChIKey of 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid?
The InChIKey is ACLYJWFUENSYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7-3-9-8(13-11(15)6-20-9)4-10(7)21(18,19)14(2)5-12(16)17/h3-4H,5-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid?
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid has a molecular weight of 314.32 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid is sourced from PubChem (CID 17175027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).