3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid

C16H16ClNO4S — CID 45472536

IUPAC3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(11-10-16(19)20)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyYMEYFZTVDXQAET-UHFFFAOYSA-N
MW353.83 g/mol
LogP3.01
Rot. Bonds7

About 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid

3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid (PubChem CID 45472536) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
PubChem CID45472536
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(11-10-16(19)20)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyYMEYFZTVDXQAET-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[benzyl-(4-bromophenyl)sulfonylamino]propanoic acid
CID 45472537
3-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)propanamide
CID 42699557
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetic acid
CID 3926551
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
methyl 3-[benzyl-(4-methoxyphenyl)sulfonylamino]propanoate
CID 22907062
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-ethoxyacetamide
CID 18168976
4-[(4-chlorophenyl)sulfonyl-(furan-2-ylmethyl)amino]butanoic acid
CID 50894510
N-benzyl-4-chloro-N-[[4-[(propanoylamino)carbamoyl]phenyl]methyl]benzenesulfonamide
CID 26861330
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(1-phenylethyl)acetamide
CID 2878766
N-benzyl-N-(2-chloroethyl)benzenesulfonamide
CID 14170856

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid (CID 45472536) is 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid is O=C(O)CCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is YMEYFZTVDXQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(11-10-16(19)20)12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid?
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 353.83 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 45472536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).