3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid

C12H17NO4S — CID 18522094

IUPAC3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)N(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-10(12(14)15)9-18(16,17)13(2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyJSUDUWOTVHDRBN-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.17
Rot. Bonds6

About 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid

3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid (PubChem CID 18522094) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
PubChem CID18522094
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid
SMILESCC(CS(=O)(=O)N(C)Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO4S/c1-10(12(14)15)9-18(16,17)13(2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyJSUDUWOTVHDRBN-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[methyl(phenyl)sulfamoyl]propanoic acid
CID 18522092
2-[[benzyl(methyl)sulfamoyl]-methylamino]propan-1-ol
CID 112548547
2-[[[benzyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220733
2-[[benzyl(methyl)sulfamoyl]amino]-3-hydroxypropanoic acid
CID 43245147
methyl 2-[benzyl(methyl)sulfamoyl]propanoate
CID 10038832
(2S)-3-[[benzyl(methyl)sulfamoyl]amino]-2-hydroxypropanoic acid
CID 107835221
N-benzyl-N-propan-2-ylacetamide
CID 23534449
N-benzyl-N-methyl-1-methylsulfanylethanesulfonamide
CID 129166946
2-[benzyl-[benzyl(methyl)sulfamoyl]amino]acetic acid
CID 54326605
N-benzyl-1-[benzyl(methyl)amino]sulfanyl-N-methylmethanesulfonamide
CID 139397005
N-benzyl-3-[benzyl(methyl)sulfamoyl]propanamide
CID 110674320
methyl 2-[methyl-[(4-phenylphenyl)methyl]sulfamoyl]acetate
CID 131721881

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid?
The IUPAC name of 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid (CID 18522094) is 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid is CC(CS(=O)(=O)N(C)Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid?
The InChIKey is JSUDUWOTVHDRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10(12(14)15)9-18(16,17)13(2)8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid?
3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)sulfamoyl]-2-methylpropanoic acid is sourced from PubChem (CID 18522094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).