4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid

C19H20FNO5S — CID 119186415

IUPAC4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCC(NC(=O)CCc1ccc(C(=O)O)cc1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H20FNO5S/c1-12(15-8-9-17(16(20)11-15)27(2,25)26)21-18(22)10-5-13-3-6-14(7-4-13)19(23)24/h3-4,6-9,11-12H,5,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMJIPFBBPIMTTSS-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.74
Rot. Bonds7

About 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid

4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid (PubChem CID 119186415) has the molecular formula C19H20FNO5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
PubChem CID119186415
Molecular FormulaC19H20FNO5S
Molecular Weight393.44 g/mol
Exact Mass393.10
IUPAC Name4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid
SMILESCC(NC(=O)CCc1ccc(C(=O)O)cc1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C19H20FNO5S/c1-12(15-8-9-17(16(20)11-15)27(2,25)26)21-18(22)10-5-13-3-6-14(7-4-13)19(23)24/h3-4,6-9,11-12H,5,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyMJIPFBBPIMTTSS-UHFFFAOYSA-N
XLogP2.74
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]butanamide;hydrochloride
CID 119801244
3-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-phenylpropanamide
CID 119951982
3-(4-fluorophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 18096269
3,3-diethoxy-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]propanamide
CID 102562820
2-(cyclohexen-1-yl)-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]acetamide
CID 71998989
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3,3-dimethylbutanamide
CID 119801231
3-[4-(difluoromethoxy)phenyl]-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 86922906
(2S)-2-amino-N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-3-methylbutanamide
CID 119333678
3-(3-fluoro-4-methylsulfonylphenyl)propanoic acid
CID 84803162
3-(4-tert-butylphenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 38016056
3-(4-fluorophenyl)-N-(1-phenylethyl)propanamide
CID 47112649
3-[4-(tert-butylsulfamoyl)phenyl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 28557055

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid (CID 119186415) is 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid is CC(NC(=O)CCc1ccc(C(=O)O)cc1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
The InChIKey is MJIPFBBPIMTTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5S/c1-12(15-8-9-17(16(20)11-15)27(2,25)26)21-18(22)10-5-13-3-6-14(7-4-13)19(23)24/h3-4,6-9,11-12H,5,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid?
4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(3-fluoro-4-methylsulfonylphenyl)ethylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119186415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).