3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

C16H16FNO4S — CID 3121000

IUPAC3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FNO4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(10-16(19)20)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)
InChIKeyWOPSXEFXWDHPLJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.63
Rot. Bonds6

About 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid

3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 3121000) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID3121000
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H16FNO4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(10-16(19)20)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20)
InChIKeyWOPSXEFXWDHPLJ-UHFFFAOYSA-N
XLogP2.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-((4-Methylphenyl)sulfonyl)-L-phenylalanine
CID 99327
((4-Fluorobenzene-1-sulfonyl)amino)(phenyl)acetic acid
CID 500045
Mmp-2/mmp-9 inhibitor i
CID 10667540
N-[(3,4-dimethylphenyl)sulfonyl]phenylalanine
CID 4249471
2-{[(4-Methylphenyl)sulfonyl]amino}-2-phenylacetic acid
CID 494565
2-([(4-Methylphenyl)sulfonyl]amino)-3-phenylpropanoic acid
CID 309599
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
4-[[(4-Methylphenyl)sulfonyl]amino]cyclohexanecarboxylic acid
CID 318781
72 kDa type IV collagenase
CID 4222
((4-(Tert-butyl)phenyl)sulfonyl)phenylalanine
CID 2930429
N-([1,1'-Biphenyl]-4-sulfonyl)-L-phenylalanine
CID 44372530
3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid (CID 3121000) is 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is WOPSXEFXWDHPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-11-2-8-14(9-3-11)23(21,22)18-15(10-16(19)20)12-4-6-13(17)7-5-12/h2-9,15,18H,10H2,1H3,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid?
3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 3121000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).