2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid

C16H16ClNO4S — CID 23645760

IUPAC2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16ClNO4S/c1-12(16(19)20)18(11-13-7-5-6-10-15(13)17)23(21,22)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyJLGLSKFUTLKMRQ-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.00
Rot. Bonds6

About 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid

2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid (PubChem CID 23645760) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
PubChem CID23645760
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid
SMILESCC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16ClNO4S/c1-12(16(19)20)18(11-13-7-5-6-10-15(13)17)23(21,22)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,19,20)
InChIKeyJLGLSKFUTLKMRQ-UHFFFAOYSA-N
XLogP3.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)methyl-methylsulfonylamino]propanoic acid
CID 23645754
2-[(2-chlorophenyl)methyl-(dimethylsulfamoyl)amino]propanoic acid
CID 23645759
2-[(2-chlorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 23645778
2-[(2-chlorophenyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]propanoic acid
CID 23645772
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100670409
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132689986
2-[(2-chlorophenyl)methyl-[(4-fluorophenyl)sulfonylcarbamoyl]amino]propanoic acid
CID 23645817
(2S)-2-[benzenesulfonyl-[(2-nitrophenyl)methyl]amino]-N-hydroxypropanamide
CID 11111664
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132736431
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132752357
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132693159

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid (CID 23645760) is 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid is CC(C(=O)O)N(Cc1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
The InChIKey is JLGLSKFUTLKMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-12(16(19)20)18(11-13-7-5-6-10-15(13)17)23(21,22)14-8-3-2-4-9-14/h2-10,12H,11H2,1H3,(H,19,20).
What are the key properties of 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid?
2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid has a molecular weight of 353.83 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl-[(2-chlorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23645760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).