2-[benzenesulfonyl(methyl)amino]acetic acid

C9H11NO4S — CID 4379

IUPAC2-[benzenesulfonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKeyXQGWHYCLQRSQSQ-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.39
Rot. Bonds4

About 2-[benzenesulfonyl(methyl)amino]acetic acid

2-[benzenesulfonyl(methyl)amino]acetic acid (PubChem CID 4379) has the molecular formula C9H11NO4S and a molecular weight of 229.26 g/mol. Its IUPAC name is 2-[benzenesulfonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(methyl)amino]acetic acid
PubChem CID4379
Molecular FormulaC9H11NO4S
Molecular Weight229.26 g/mol
Exact Mass229.04
IUPAC Name2-[benzenesulfonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12)
InChIKeyXQGWHYCLQRSQSQ-UHFFFAOYSA-N
XLogP0.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(methyl)amino]acetic acid?
The IUPAC name of 2-[benzenesulfonyl(methyl)amino]acetic acid (CID 4379) is 2-[benzenesulfonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[benzenesulfonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[benzenesulfonyl(methyl)amino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(methyl)amino]acetic acid?
The InChIKey is XQGWHYCLQRSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S/c1-10(7-9(11)12)15(13,14)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,12).
What are the key properties of 2-[benzenesulfonyl(methyl)amino]acetic acid?
2-[benzenesulfonyl(methyl)amino]acetic acid has a molecular weight of 229.26 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(methyl)amino]acetic acid is sourced from PubChem (CID 4379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).