3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

C16H15ClFNO4S — CID 133241613

IUPAC3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)N(c1ccc(F)cc1)C(Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H15ClFNO4S/c1-24(22,23)19(14-7-5-13(18)6-8-14)15(16(20)21)10-11-3-2-4-12(17)9-11/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyKMMPUJOUCWVXQQ-UHFFFAOYSA-N
MW371.82 g/mol
LogP2.94
Rot. Bonds6

About 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (PubChem CID 133241613) has the molecular formula C16H15ClFNO4S and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
PubChem CID133241613
Molecular FormulaC16H15ClFNO4S
Molecular Weight371.82 g/mol
Exact Mass371.04
IUPAC Name3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESCS(=O)(=O)N(c1ccc(F)cc1)C(Cc1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C16H15ClFNO4S/c1-24(22,23)19(14-7-5-13(18)6-8-14)15(16(20)21)10-11-3-2-4-12(17)9-11/h2-9,15H,10H2,1H3,(H,20,21)
InChIKeyKMMPUJOUCWVXQQ-UHFFFAOYSA-N
XLogP2.94
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100557509
2-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793205
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100557740
(2R)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556948
(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556939
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
(2S)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125105181
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (CID 133241613) is 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is CS(=O)(=O)N(c1ccc(F)cc1)C(Cc1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The InChIKey is KMMPUJOUCWVXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO4S/c1-24(22,23)19(14-7-5-13(18)6-8-14)15(16(20)21)10-11-3-2-4-12(17)9-11/h2-9,15H,10H2,1H3,(H,20,21).
What are the key properties of 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid has a molecular weight of 371.82 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 133241613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).