N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide

C25H23F6NO3S — CID 89297581

IUPACN-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23F6NO3S/c1-17(2)16-32(36(34,35)22-9-4-3-5-10-22)21-13-11-18(12-14-21)23(33,25(29,30)31)19-7-6-8-20(15-19)24(26,27)28/h3-15,17,33H,16H2,1-2H3
InChIKeyOANUKKYURBCSMG-UHFFFAOYSA-N
MW531.52 g/mol
LogP6.35
Rot. Bonds7

About N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide

N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide (PubChem CID 89297581) has the molecular formula C25H23F6NO3S and a molecular weight of 531.52 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
PubChem CID89297581
Molecular FormulaC25H23F6NO3S
Molecular Weight531.52 g/mol
Exact Mass531.13
IUPAC NameN-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H23F6NO3S/c1-17(2)16-32(36(34,35)22-9-4-3-5-10-22)21-13-11-18(12-14-21)23(33,25(29,30)31)19-7-6-8-20(15-19)24(26,27)28/h3-15,17,33H,16H2,1-2H3
InChIKeyOANUKKYURBCSMG-UHFFFAOYSA-N
XLogP6.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
CID 71126465
N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide
CID 22042645
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
N-(4-fluorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 138798374
N-[4-[3-[4-[benzenesulfonyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluoro-3-hydroxybut-1-ynyl]phenyl]acetamide
CID 22042563
2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 70692271
N'-(2-methylpropyl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
CID 154503973
N-[4-(1,1,2,3,3,3-hexafluoro-2-hydroxypropyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 87929763
N-[4-(2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 127029953
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 12000645
N-hydroxy-2-[2-methylpropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 22907211
methyl 2-[4-[benzenesulfonyl(ethyl)amino]phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829556

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide (CID 89297581) is N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(O)(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide?
The InChIKey is OANUKKYURBCSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6NO3S/c1-17(2)16-32(36(34,35)22-9-4-3-5-10-22)21-13-11-18(12-14-21)23(33,25(29,30)31)19-7-6-8-20(15-19)24(26,27)28/h3-15,17,33H,16H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide?
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide has a molecular weight of 531.52 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 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-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 89297581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).