3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid

C12H14N2O6S — CID 43706603

IUPAC3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid
SMILESCC1Oc2ccc(NS(=O)(=O)CCC(=O)O)cc2NC1=O
InChIInChI=1S/C12H14N2O6S/c1-7-12(17)13-9-6-8(2-3-10(9)20-7)14-21(18,19)5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyCKIVPAIQHNIDNW-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.62
Rot. Bonds5

About 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid

3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid (PubChem CID 43706603) has the molecular formula C12H14N2O6S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid
PubChem CID43706603
Molecular FormulaC12H14N2O6S
Molecular Weight314.32 g/mol
Exact Mass314.06
IUPAC Name3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid
SMILESCC1Oc2ccc(NS(=O)(=O)CCC(=O)O)cc2NC1=O
InChIInChI=1S/C12H14N2O6S/c1-7-12(17)13-9-6-8(2-3-10(9)20-7)14-21(18,19)5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyCKIVPAIQHNIDNW-UHFFFAOYSA-N
XLogP0.62
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-phenylmethanesulfonamide
CID 8844758
3-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonylamino]phenyl]propanoic acid
CID 42647542
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
3-(4-fluorophenyl)sulfonyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 9145505
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
ethyl 4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfamoyl]benzoate
CID 8844724
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid (CID 43706603) is 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid is CC1Oc2ccc(NS(=O)(=O)CCC(=O)O)cc2NC1=O.
What is the InChIKey of 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid?
The InChIKey is CKIVPAIQHNIDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6S/c1-7-12(17)13-9-6-8(2-3-10(9)20-7)14-21(18,19)5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid?
3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid has a molecular weight of 314.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43706603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).