2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid

C16H16FNO4S — CID 174593409

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid
SMILESCC(C(=O)O)(c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C16H16FNO4S/c1-16(15(19)20,11-6-4-3-5-7-11)12-8-9-14(13(17)10-12)18-23(2,21)22/h3-10,18H,1-2H3,(H,19,20)
InChIKeyGQLJPHKWBNHUDX-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.59
Rot. Bonds5

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid

2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid (PubChem CID 174593409) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid
PubChem CID174593409
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid
SMILESCC(C(=O)O)(c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C16H16FNO4S/c1-16(15(19)20,11-6-4-3-5-7-11)12-8-9-14(13(17)10-12)18-23(2,21)22/h3-10,18H,1-2H3,(H,19,20)
InChIKeyGQLJPHKWBNHUDX-UHFFFAOYSA-N
XLogP2.59
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylacetic acid
CID 59637288
N-(2-fluoro-4-hydroxyphenyl)methanesulfonamide
CID 64786305
1-[(4-tert-butylphenyl)methyl]-3-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]urea
CID 11625640
3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
CID 44574354
4-fluoro-3-(methanesulfonamido)benzoic acid
CID 47002814
2-[3-fluoro-4-(methanesulfonamido)phenyl]acetamide
CID 68721183
N-[(4-tert-butylphenyl)methyl]-1-[3-fluoro-4-(methanesulfonamido)phenyl]cyclopropane-1-carboxamide
CID 57401678
2-(4-tert-butylphenyl)sulfanyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]acetamide
CID 69383229
4-fluoro-3-(methanesulfonamido)-N-[(1R)-1-phenylethyl]benzamide
CID 95153058
3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 67242504
2-(3,4-difluorophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994733
N-(2-fluoro-4-methylphenyl)-2-hydroxybenzenesulfonamide
CID 81241392

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid (CID 174593409) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid is CC(C(=O)O)(c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid?
The InChIKey is GQLJPHKWBNHUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-16(15(19)20,11-6-4-3-5-7-11)12-8-9-14(13(17)10-12)18-23(2,21)22/h3-10,18H,1-2H3,(H,19,20).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 174593409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).