4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide

C16H14F6N2O2S — CID 169371397

IUPAC4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NCC(F)(F)F)cc1
InChIInChI=1S/C16H14F6N2O2S/c1-10-2-5-12(6-3-10)27(25,26)24-14-8-11(16(20,21)22)4-7-13(14)23-9-15(17,18)19/h2-8,23-24H,9H2,1H3
InChIKeyGFOIMILRMXFOAJ-UHFFFAOYSA-N
MW412.36 g/mol
LogP4.79
Rot. Bonds5

About 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide

4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 169371397) has the molecular formula C16H14F6N2O2S and a molecular weight of 412.36 g/mol. Its IUPAC name is 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID169371397
Molecular FormulaC16H14F6N2O2S
Molecular Weight412.36 g/mol
Exact Mass412.07
IUPAC Name4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NCC(F)(F)F)cc1
InChIInChI=1S/C16H14F6N2O2S/c1-10-2-5-12(6-3-10)27(25,26)24-14-8-11(16(20,21)22)4-7-13(14)23-9-15(17,18)19/h2-8,23-24H,9H2,1H3
InChIKeyGFOIMILRMXFOAJ-UHFFFAOYSA-N
XLogP4.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-bromo-4-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 68679977
4-tert-butyl-N-[2-(2,2,2-trifluoroethylamino)phenyl]benzenesulfonamide
CID 47074325
4-methyl-N-[2-methyl-4-[4-(trifluoromethyl)phenoxy]phenyl]benzenesulfonamide
CID 169372712
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
4-methyl-N-[2-(4-phenylphenoxy)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169370979
4-(ethylamino)-N,N-dimethyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 24580638
N-[5-bromo-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 169370041
4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 174931196
4-methyl-N-[2-naphthalen-2-yloxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169373057
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-methylbenzenesulfonamide
CID 3761633
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 17376520
N-[2-bromo-5-(trifluoromethyl)phenyl]-4-methoxybenzenesulfonamide
CID 3800442

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 169371397) is 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2NCC(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is GFOIMILRMXFOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O2S/c1-10-2-5-12(6-3-10)27(25,26)24-14-8-11(16(20,21)22)4-7-13(14)23-9-15(17,18)19/h2-8,23-24H,9H2,1H3.
What are the key properties of 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide?
4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 412.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(2,2,2-trifluoroethylamino)-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 169371397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).