N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide

C18H18F3NO3S — CID 22042568

IUPACN-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F3NO3S/c1-13(2)12-22(26(24,25)16-6-4-3-5-7-16)15-10-8-14(9-11-15)17(23)18(19,20)21/h3-11,13H,12H2,1-2H3
InChIKeySCUSNOMJMHLHKR-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.28
Rot. Bonds6

About N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide

N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide (PubChem CID 22042568) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
PubChem CID22042568
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC NameN-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H18F3NO3S/c1-13(2)12-22(26(24,25)16-6-4-3-5-7-16)15-10-8-14(9-11-15)17(23)18(19,20)21/h3-11,13H,12H2,1-2H3
InChIKeySCUSNOMJMHLHKR-UHFFFAOYSA-N
XLogP4.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 138798374
N-(cyclopropylmethyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 71490904
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
CID 71126465
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
CID 89297581
4-[benzenesulfonyl(2,2,2-trifluoroethyl)amino]benzamide
CID 72724687
N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide
CID 22042563
N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide
CID 22042645
4-[benzenesulfonyl(methyl)amino]benzoic acid
CID 804306
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
1-(benzenesulfonyl)-1-(2-methylpropyl)urea
CID 154208378
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 70692271

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide (CID 22042568) is N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(=O)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide?
The InChIKey is SCUSNOMJMHLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-13(2)12-22(26(24,25)16-6-4-3-5-7-16)15-10-8-14(9-11-15)17(23)18(19,20)21/h3-11,13H,12H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide?
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide has a molecular weight of 385.41 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 22042568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).