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

C27H23F6NO3S — CID 22042645

IUPACN-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23F6NO3S/c1-19(2)18-34(38(36,37)24-9-4-3-5-10-24)23-13-11-21(12-14-23)25(35,27(31,32)33)16-15-20-7-6-8-22(17-20)26(28,29)30/h3-14,17,19,35H,18H2,1-2H3
InChIKeyIPVOYRALYXDGRZ-UHFFFAOYSA-N
MW555.54 g/mol
LogP6.36
Rot. Bonds6

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

N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide (PubChem CID 22042645) has the molecular formula C27H23F6NO3S and a molecular weight of 555.54 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide
PubChem CID22042645
Molecular FormulaC27H23F6NO3S
Molecular Weight555.54 g/mol
Exact Mass555.13
IUPAC NameN-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23F6NO3S/c1-19(2)18-34(38(36,37)24-9-4-3-5-10-24)23-13-11-21(12-14-23)25(35,27(31,32)33)16-15-20-7-6-8-22(17-20)26(28,29)30/h3-14,17,19,35H,18H2,1-2H3
InChIKeyIPVOYRALYXDGRZ-UHFFFAOYSA-N
XLogP6.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.54
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
CID 89297581
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-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
CID 71126465
N-(2-methylpropyl)-N-[4-(2,2,2-trifluoroacetyl)phenyl]benzenesulfonamide
CID 22042568
N-(4-fluorophenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 138798374
2-chloro-N-(2-methylpropyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 70692271
N-[4-(1,1,2,3,3,3-hexafluoro-2-hydroxypropyl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 87929763
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 12000645
N-[4-(2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 127029953
3-cyano-N-[(2S)-2-hydroxybutyl]-N-phenylbenzenesulfonamide
CID 95155706
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]acetamide
CID 43880179
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide (CID 22042645) is N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(O)(C#Cc2cccc(C(F)(F)F)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide?
The InChIKey is IPVOYRALYXDGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NO3S/c1-19(2)18-34(38(36,37)24-9-4-3-5-10-24)23-13-11-21(12-14-23)25(35,27(31,32)33)16-15-20-7-6-8-22(17-20)26(28,29)30/h3-14,17,19,35H,18H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide?
N-(2-methylpropyl)-N-[4-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide has a molecular weight of 555.54 g/mol, XLogP of 6.36, 6 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-[1,1,1-trifluoro-2-hydroxy-4-[3-(trifluoromethyl)phenyl]but-3-yn-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22042645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).