3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

C16H12ClF3N2O2S — CID 55908246

IUPAC3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H12ClF3N2O2S/c1-22(10-11-2-5-13(6-3-11)16(18,19)20)25(23,24)14-7-4-12(9-21)15(17)8-14/h2-8H,10H2,1H3
InChIKeyNVIJUFJQSQVKSZ-UHFFFAOYSA-N
MW388.80 g/mol
LogP4.05
Rot. Bonds4

About 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide

3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 55908246) has the molecular formula C16H12ClF3N2O2S and a molecular weight of 388.80 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
PubChem CID55908246
Molecular FormulaC16H12ClF3N2O2S
Molecular Weight388.80 g/mol
Exact Mass388.03
IUPAC Name3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H12ClF3N2O2S/c1-22(10-11-2-5-13(6-3-11)16(18,19)20)25(23,24)14-7-4-12(9-21)15(17)8-14/h2-8H,10H2,1H3
InChIKeyNVIJUFJQSQVKSZ-UHFFFAOYSA-N
XLogP4.05
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide (CID 55908246) is 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is CN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is NVIJUFJQSQVKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O2S/c1-22(10-11-2-5-13(6-3-11)16(18,19)20)25(23,24)14-7-4-12(9-21)15(17)8-14/h2-8H,10H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide?
3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 388.80 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 55908246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).