4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide

C26H25F4NO4S — CID 159519197

IUPAC4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide
SMILESCC(O)CN(CC(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H25F4NO4S/c1-18(32)16-31(36(34,35)25-13-10-23(27)11-14-25)17-24(33)12-5-19-3-2-4-21(15-19)20-6-8-22(9-7-20)26(28,29)30/h2-4,6-11,13-15,18,32H,5,12,16-17H2,1H3
InChIKeyMBPAMTBNFIHETM-UHFFFAOYSA-N
MW523.55 g/mol
LogP5.08
Rot. Bonds10

About 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide

4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide (PubChem CID 159519197) has the molecular formula C26H25F4NO4S and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide
PubChem CID159519197
Molecular FormulaC26H25F4NO4S
Molecular Weight523.55 g/mol
Exact Mass523.14
IUPAC Name4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide
SMILESCC(O)CN(CC(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H25F4NO4S/c1-18(32)16-31(36(34,35)25-13-10-23(27)11-14-25)17-24(33)12-5-19-3-2-4-21(15-19)20-6-8-22(9-7-20)26(28,29)30/h2-4,6-11,13-15,18,32H,5,12,16-17H2,1H3
InChIKeyMBPAMTBNFIHETM-UHFFFAOYSA-N
XLogP5.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 149024850
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(4-methylphenyl)phenyl]propan-1-one
CID 149461341
1-[(2S)-1-(4-fluorophenyl)sulfonyl-2,5-dihydropyrrol-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 149559286
1-[(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 153245442
1-[(2S,4R)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 153245443
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157340212
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157390514
1-[(2S)-4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 157729024
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 158099200
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-methyl-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 158447334
4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide
CID 159904697
4-fluoro-N-(2-hydroxyethyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide
CID 160020712

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide (CID 159519197) is 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide is CC(O)CN(CC(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide?
The InChIKey is MBPAMTBNFIHETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4NO4S/c1-18(32)16-31(36(34,35)25-13-10-23(27)11-14-25)17-24(33)12-5-19-3-2-4-21(15-19)20-6-8-22(9-7-20)26(28,29)30/h2-4,6-11,13-15,18,32H,5,12,16-17H2,1H3.
What are the key properties of 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide?
4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide has a molecular weight of 523.55 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide is sourced from PubChem (CID 159519197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).