4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid

C17H19NO4S — CID 3511377

IUPAC4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid
SMILESCN(CC(CC(=O)O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-18(23(21,22)16-10-6-3-7-11-16)13-15(12-17(19)20)14-8-4-2-5-9-14/h2-11,15H,12-13H2,1H3,(H,19,20)
InChIKeyYHHAFBSFRVLESL-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.57
Rot. Bonds7

About 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid

4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid (PubChem CID 3511377) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid
PubChem CID3511377
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid
SMILESCN(CC(CC(=O)O)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-18(23(21,22)16-10-6-3-7-11-16)13-15(12-17(19)20)14-8-4-2-5-9-14/h2-11,15H,12-13H2,1H3,(H,19,20)
InChIKeyYHHAFBSFRVLESL-UHFFFAOYSA-N
XLogP2.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid (CID 3511377) is 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid is CN(CC(CC(=O)O)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid?
The InChIKey is YHHAFBSFRVLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-18(23(21,22)16-10-6-3-7-11-16)13-15(12-17(19)20)14-8-4-2-5-9-14/h2-11,15H,12-13H2,1H3,(H,19,20).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid?
4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-3-phenylbutanoic acid is sourced from PubChem (CID 3511377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).