4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide

C26H25F4NO4S — CID 159904697

IUPAC4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide
SMILESCOC[C@@H](C(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H25F4NO4S/c1-31(36(33,34)23-13-11-22(27)12-14-23)24(17-35-2)25(32)15-6-18-4-3-5-20(16-18)19-7-9-21(10-8-19)26(28,29)30/h3-5,7-14,16,24H,6,15,17H2,1-2H3/t24-/m0/s1
InChIKeyNWKNLFSADKPARU-DEOSSOPVSA-N
MW523.55 g/mol
LogP5.35
Rot. Bonds10

About 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide

4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 159904697) has the molecular formula C26H25F4NO4S and a molecular weight of 523.55 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide
PubChem CID159904697
Molecular FormulaC26H25F4NO4S
Molecular Weight523.55 g/mol
Exact Mass523.14
IUPAC Name4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide
SMILESCOC[C@@H](C(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C26H25F4NO4S/c1-31(36(33,34)23-13-11-22(27)12-14-23)24(17-35-2)25(32)15-6-18-4-3-5-20(16-18)19-7-9-21(10-8-19)26(28,29)30/h3-5,7-14,16,24H,6,15,17H2,1-2H3/t24-/m0/s1
InChIKeyNWKNLFSADKPARU-DEOSSOPVSA-N
XLogP5.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
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)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)-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-(2-hydroxypropyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide
CID 159519197
4-fluoro-N-(2-hydroxyethyl)-N-[2-oxo-4-[3-[4-(trifluoromethyl)phenyl]phenyl]butyl]benzenesulfonamide
CID 160020712
(3R)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]butan-1-one
CID 160391695
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 160725536

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide (CID 159904697) is 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide is COC[C@@H](C(=O)CCc1cccc(-c2ccc(C(F)(F)F)cc2)c1)N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is NWKNLFSADKPARU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25F4NO4S/c1-31(36(33,34)23-13-11-22(27)12-14-23)24(17-35-2)25(32)15-6-18-4-3-5-20(16-18)19-7-9-21(10-8-19)26(28,29)30/h3-5,7-14,16,24H,6,15,17H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide?
4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 523.55 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-methoxy-3-oxo-5-[3-[4-(trifluoromethyl)phenyl]phenyl]pentan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 159904697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).