3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide

C17H16F3NO4S — CID 34112734

IUPAC3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H16F3NO4S/c1-11(13-6-8-15(9-7-13)25-17(18,19)20)21-26(23,24)16-5-3-4-14(10-16)12(2)22/h3-11,21H,1-2H3/t11-/m0/s1
InChIKeyOXXPWPKQUPDPEF-NSHDSACASA-N
MW387.38 g/mol
LogP3.83
Rot. Bonds6

About 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide

3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide (PubChem CID 34112734) has the molecular formula C17H16F3NO4S and a molecular weight of 387.38 g/mol. Its IUPAC name is 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
PubChem CID34112734
Molecular FormulaC17H16F3NO4S
Molecular Weight387.38 g/mol
Exact Mass387.08
IUPAC Name3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide
SMILESCC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C17H16F3NO4S/c1-11(13-6-8-15(9-7-13)25-17(18,19)20)21-26(23,24)16-5-3-4-14(10-16)12(2)22/h3-11,21H,1-2H3/t11-/m0/s1
InChIKeyOXXPWPKQUPDPEF-NSHDSACASA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(ethylsulfamoyl)-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 46449405
N-[1-(3-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3341843
N-(3-acetylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31688238
3-acetyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 17435348
3-acetyl-N-[(1R)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]benzenesulfonamide
CID 51940607
3-acetyl-N-[1-(2-methylphenyl)ethyl]benzenesulfonamide
CID 51169549
(2R)-2-[(3-acetylphenyl)sulfonylamino]propanoic acid
CID 29049479
[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
CID 174576553
methyl 2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 60726679
(2R)-2-[(3-acetylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 29276801
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18097068
2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide (CID 34112734) is 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide is CC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
The InChIKey is OXXPWPKQUPDPEF-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F3NO4S/c1-11(13-6-8-15(9-7-13)25-17(18,19)20)21-26(23,24)16-5-3-4-14(10-16)12(2)22/h3-11,21H,1-2H3/t11-/m0/s1.
What are the key properties of 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide?
3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide has a molecular weight of 387.38 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 34112734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).