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

C25H26F3NO5S2 — CID 71126465

IUPACN-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(c2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26F3NO5S2/c1-18(2)17-29(36(33,34)22-9-5-4-6-10-22)21-14-12-19(13-15-21)24(30,25(26,27)28)20-8-7-11-23(16-20)35(3,31)32/h4-16,18,30H,17H2,1-3H3
InChIKeyURPPLMPEYHPTQH-UHFFFAOYSA-N
MW541.61 g/mol
LogP4.74
Rot. Bonds8

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

N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide (PubChem CID 71126465) has the molecular formula C25H26F3NO5S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
PubChem CID71126465
Molecular FormulaC25H26F3NO5S2
Molecular Weight541.61 g/mol
Exact Mass541.12
IUPAC NameN-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(O)(c2cccc(S(C)(=O)=O)c2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H26F3NO5S2/c1-18(2)17-29(36(33,34)22-9-5-4-6-10-22)21-14-12-19(13-15-21)24(30,25(26,27)28)20-8-7-11-23(16-20)35(3,31)32/h4-16,18,30H,17H2,1-3H3
InChIKeyURPPLMPEYHPTQH-UHFFFAOYSA-N
XLogP4.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.61
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(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-[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-ethyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]benzenesulfonamide
CID 45281207
N-[4-(1,1,1,3,3,4,4,5,5,5-decafluoro-2-hydroxypentan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 24776340
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-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide (CID 71126465) is N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(O)(c2cccc(S(C)(=O)=O)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-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide?
The InChIKey is URPPLMPEYHPTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO5S2/c1-18(2)17-29(36(33,34)22-9-5-4-6-10-22)21-14-12-19(13-15-21)24(30,25(26,27)28)20-8-7-11-23(16-20)35(3,31)32/h4-16,18,30H,17H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide?
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(3-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide has a molecular weight of 541.61 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-methylsulfonylphenyl)ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71126465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).