3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid

C14H18N2O7S — CID 120666214

IUPAC3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc2c(cc1S(=O)(=O)N(C)CC(C)C(=O)O)OCC(=O)N2
InChIInChI=1S/C14H18N2O7S/c1-8(14(18)19)6-16(2)24(20,21)12-5-10-9(4-11(12)22-3)15-13(17)7-23-10/h4-5,8H,6-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyVXIJCEMCDTZYDO-UHFFFAOYSA-N
MW358.37 g/mol
LogP0.37
Rot. Bonds6

About 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid

3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 120666214) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID120666214
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc2c(cc1S(=O)(=O)N(C)CC(C)C(=O)O)OCC(=O)N2
InChIInChI=1S/C14H18N2O7S/c1-8(14(18)19)6-16(2)24(20,21)12-5-10-9(4-11(12)22-3)15-13(17)7-23-10/h4-5,8H,6-7H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyVXIJCEMCDTZYDO-UHFFFAOYSA-N
XLogP0.37
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]acetic acid
CID 120666197
(2R)-2-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonylamino]-4-methylpentanoic acid
CID 120666180
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-(1-phenylethyl)acetamide
CID 22582505
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
N-(2-methoxyphenyl)-2-[methyl-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetamide
CID 22582533
N-cyclohexyl-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]-N-propan-2-ylacetamide
CID 50808581
N-(2,5-dimethoxyphenyl)-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 22548447
7-amino-6-(3-methylbutoxy)-4H-1,4-benzoxazin-3-one
CID 43479396
N-(2-methylbutan-2-yl)-2-[methyl-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]amino]acetamide
CID 50808599
6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 92726823
7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobutan-2-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 20909918

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid (CID 120666214) is 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid is COc1cc2c(cc1S(=O)(=O)N(C)CC(C)C(=O)O)OCC(=O)N2.
What is the InChIKey of 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is VXIJCEMCDTZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7S/c1-8(14(18)19)6-16(2)24(20,21)12-5-10-9(4-11(12)22-3)15-13(17)7-23-10/h4-5,8H,6-7H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid?
3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 358.37 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120666214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).