N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide

C17H15F6NO3S — CID 142017251

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15F6NO3S/c1-11-10-12(15(25,16(18,19)20)17(21,22)23)8-9-14(11)24(2)28(26,27)13-6-4-3-5-7-13/h3-10,25H,1-2H3
InChIKeyQKFOLAMZNFOWRL-UHFFFAOYSA-N
MW427.37 g/mol
LogP4.13
Rot. Bonds4

About N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide (PubChem CID 142017251) has the molecular formula C17H15F6NO3S and a molecular weight of 427.37 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
PubChem CID142017251
Molecular FormulaC17H15F6NO3S
Molecular Weight427.37 g/mol
Exact Mass427.07
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
SMILESCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15F6NO3S/c1-11-10-12(15(25,16(18,19)20)17(21,22)23)8-9-14(11)24(2)28(26,27)13-6-4-3-5-7-13/h3-10,25H,1-2H3
InChIKeyQKFOLAMZNFOWRL-UHFFFAOYSA-N
XLogP4.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704115
3-cyano-N-methyl-N-[2-methyl-4-[(E)-1,1,1-trifluoro-2-hydroxy-4-phenylbut-3-en-2-yl]phenyl]benzenesulfonamide
CID 22042572
4-[benzenesulfonyl(methyl)amino]-N,3-dimethylbenzamide
CID 50946608
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704088
2-(3,4-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 14438707
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide
CID 70697168
carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
4-[(4-methoxyphenyl)sulfonyl-methylamino]-3-methylbenzoic acid
CID 100552827
N-(2,4-dimethylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100520515
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylmethanesulfonamide
CID 10154925

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide (CID 142017251) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide is Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1N(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide?
The InChIKey is QKFOLAMZNFOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F6NO3S/c1-11-10-12(15(25,16(18,19)20)17(21,22)23)8-9-14(11)24(2)28(26,27)13-6-4-3-5-7-13/h3-10,25H,1-2H3.
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide has a molecular weight of 427.37 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 142017251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).