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

C12H17NO4S — CID 62818367

IUPAC2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-4-13(12(2,3)11(14)15)18(16,17)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyJYDHOMVGCJVWGU-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.56
Rot. Bonds5

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

2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 62818367) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID62818367
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-4-13(12(2,3)11(14)15)18(16,17)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,14,15)
InChIKeyJYDHOMVGCJVWGU-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid (CID 62818367) is 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid is CCN(C(C)(C)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is JYDHOMVGCJVWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-4-13(12(2,3)11(14)15)18(16,17)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid?
2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62818367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).