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

C16H12ClF6NO3S — CID 20704115

IUPACN-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H12ClF6NO3S/c1-24(28(26,27)11-5-3-2-4-6-11)13-8-7-10(9-12(13)17)14(25,15(18,19)20)16(21,22)23/h2-9,25H,1H3
InChIKeyAJDYOKZVQRRFOY-UHFFFAOYSA-N
MW447.78 g/mol
LogP4.48
Rot. Bonds4

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

N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide (PubChem CID 20704115) has the molecular formula C16H12ClF6NO3S and a molecular weight of 447.78 g/mol. Its IUPAC name is N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
PubChem CID20704115
Molecular FormulaC16H12ClF6NO3S
Molecular Weight447.78 g/mol
Exact Mass447.01
IUPAC NameN-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H12ClF6NO3S/c1-24(28(26,27)11-5-3-2-4-6-11)13-8-7-10(9-12(13)17)14(25,15(18,19)20)16(21,22)23/h2-9,25H,1H3
InChIKeyAJDYOKZVQRRFOY-UHFFFAOYSA-N
XLogP4.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.78
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methylphenyl]-N-methylbenzenesulfonamide
CID 142017251
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027
2-[3-chloro-4-[ethyl(3-phenylpropyl)amino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11683624
4-bromo-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704088
4-acetyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 110604269
N-methyl-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(2H-tetrazol-5-yl)ethyl]phenyl]benzenesulfonamide
CID 70697168
N-(3-fluorophenyl)-N-methylbenzenesulfonamide
CID 64585359
carbon dioxide;N-methyl-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 159596379
N-propan-2-yl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 12000645
3-[benzenesulfonyl(methyl)amino]-4-methylbenzoic acid
CID 100552976
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
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-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide (CID 20704115) is N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide is CN(c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
The InChIKey is AJDYOKZVQRRFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6NO3S/c1-24(28(26,27)11-5-3-2-4-6-11)13-8-7-10(9-12(13)17)14(25,15(18,19)20)16(21,22)23/h2-9,25H,1H3.
What are the key properties of N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide?
N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide has a molecular weight of 447.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 20704115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).