2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid

C11H15NO4S — CID 62818706

IUPAC2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-11(2,10(13)14)12(3)17(15,16)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,13,14)
InChIKeyMKPGJNYZYPZSFG-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.17
Rot. Bonds4

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

2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 62818706) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid
PubChem CID62818706
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H15NO4S/c1-11(2,10(13)14)12(3)17(15,16)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,13,14)
InChIKeyMKPGJNYZYPZSFG-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.17
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]-2-methylpropanoic acid?
The IUPAC name of 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid (CID 62818706) is 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid is CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is MKPGJNYZYPZSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(2,10(13)14)12(3)17(15,16)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,13,14).
What are the key properties of 2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid?
2-[benzenesulfonyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.17, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62818706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).