2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid

C13H16N2O6S — CID 82354975

IUPAC2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
SMILESCCC1Oc2ccc(S(=O)(=O)NCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C13H16N2O6S/c1-3-10-13(18)15(2)9-6-8(4-5-11(9)21-10)22(19,20)14-7-12(16)17/h4-6,10,14H,3,7H2,1-2H3,(H,16,17)
InChIKeyVAVCDVDCCDMCNB-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.18
Rot. Bonds5

About 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid

2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid (PubChem CID 82354975) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
PubChem CID82354975
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
SMILESCCC1Oc2ccc(S(=O)(=O)NCC(=O)O)cc2N(C)C1=O
InChIInChI=1S/C13H16N2O6S/c1-3-10-13(18)15(2)9-6-8(4-5-11(9)21-10)22(19,20)14-7-12(16)17/h4-6,10,14H,3,7H2,1-2H3,(H,16,17)
InChIKeyVAVCDVDCCDMCNB-UHFFFAOYSA-N
XLogP0.18
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]propanoic acid
CID 82354987
6-(2-aminoethylsulfonyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82355072
2-[(2-methyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid
CID 82354970
2-ethyl-6-(1-hydroxyethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82354955
6-(1-aminoethyl)-2-ethyl-4-methyl-1,4-benzoxazin-3-one
CID 82025543
2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonylamino]acetic acid
CID 46786417
N,2-diethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355198
2-ethyl-N-(2-hydroxyethyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355158
3-chloro-4-methoxy-N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
CID 110404586
2-ethyl-7-(hydroxymethyl)-4-methyl-1,4-benzoxazin-3-one
CID 82338580
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
N,2-diethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355179

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid (CID 82354975) is 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid is CCC1Oc2ccc(S(=O)(=O)NCC(=O)O)cc2N(C)C1=O.
What is the InChIKey of 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
The InChIKey is VAVCDVDCCDMCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-3-10-13(18)15(2)9-6-8(4-5-11(9)21-10)22(19,20)14-7-12(16)17/h4-6,10,14H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid?
2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid has a molecular weight of 328.35 g/mol, XLogP of 0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-methyl-3-oxo-1,4-benzoxazin-6-yl)sulfonylamino]acetic acid is sourced from PubChem (CID 82354975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).