3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid

C17H18ClNO4S — CID 19388113

IUPAC3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4S/c18-15-6-8-16(9-7-15)24(22,23)19-12-11-14-3-1-13(2-4-14)5-10-17(20)21/h1-4,6-9,19H,5,10-12H2,(H,20,21)
InChIKeyNJQDLDWOJVDETM-UHFFFAOYSA-N
MW367.85 g/mol
LogP2.88
Rot. Bonds8

About 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid

3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid (PubChem CID 19388113) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
PubChem CID19388113
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H18ClNO4S/c18-15-6-8-16(9-7-15)24(22,23)19-12-11-14-3-1-13(2-4-14)5-10-17(20)21/h1-4,6-9,19H,5,10-12H2,(H,20,21)
InChIKeyNJQDLDWOJVDETM-UHFFFAOYSA-N
XLogP2.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-[(4-chlorophenyl)sulfonylamino]-1-hydroxyethyl]phenyl]propanoic acid
CID 14536999
4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzenesulfonyl chloride
CID 15166823
4-chloro-N-[2-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 3749780
3-[3-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-5-(4-methylsulfonylbenzoyl)phenyl]propanoic acid
CID 19962400
N-[2-(4-chlorophenyl)ethyl]-4-(methylamino)benzenesulfonamide
CID 61380567
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
ethyl 4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]benzoate
CID 12945833
acetonitrile;4-chloro-N-(2-phenylethyl)benzenesulfonamide;hydrate
CID 174293454
3-[4-(2-pyrrolidin-1-ylethylsulfamoyl)phenyl]propanoic acid
CID 45425049
4-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]benzamide
CID 4110983
3-[4-(2,2-dimethylbutylsulfamoyl)phenyl]propanoic acid
CID 103460294
4-chloro-N-[2-(3-fluoro-4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 70357784

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid (CID 19388113) is 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid?
The InChIKey is NJQDLDWOJVDETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c18-15-6-8-16(9-7-15)24(22,23)19-12-11-14-3-1-13(2-4-14)5-10-17(20)21/h1-4,6-9,19H,5,10-12H2,(H,20,21).
What are the key properties of 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid?
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid has a molecular weight of 367.85 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 19388113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).