4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide

C12H12ClF3N2O2S — CID 116815082

IUPAC4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)CCCCCl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2O2S/c13-5-1-2-6-21(19,20)18-11-4-3-9(8-17)7-10(11)12(14,15)16/h3-4,7,18H,1-2,5-6H2
InChIKeyVTXYHURUHDCJFN-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.34
Rot. Bonds6

About 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide

4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide (PubChem CID 116815082) has the molecular formula C12H12ClF3N2O2S and a molecular weight of 340.75 g/mol. Its IUPAC name is 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide
PubChem CID116815082
Molecular FormulaC12H12ClF3N2O2S
Molecular Weight340.75 g/mol
Exact Mass340.03
IUPAC Name4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide
SMILESN#Cc1ccc(NS(=O)(=O)CCCCCl)c(C(F)(F)F)c1
InChIInChI=1S/C12H12ClF3N2O2S/c13-5-1-2-6-21(19,20)18-11-4-3-9(8-17)7-10(11)12(14,15)16/h3-4,7,18H,1-2,5-6H2
InChIKeyVTXYHURUHDCJFN-UHFFFAOYSA-N
XLogP3.34
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-cyanophenyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 103580529
3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911470
N-[4-cyano-2-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 64591216
4-chloro-N-(5-chloro-2-cyanophenyl)butane-1-sulfonamide
CID 116815564
N-[4-cyano-2-(trifluoromethyl)phenyl]formamide
CID 64992328
4-chloro-N-(2,4-difluorophenyl)butane-1-sulfonamide
CID 116815122
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
N-(2-amino-4-cyanophenyl)butane-1-sulfonamide
CID 78965267
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-chloro-N-(5-chloro-2-fluorophenyl)butane-1-sulfonamide
CID 116815061
1-chloro-N-(2-chloro-4-cyanophenyl)methanesulfonamide
CID 107809713
4-chloro-N-(2,4-dibromophenyl)butane-1-sulfonamide
CID 116815572

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide (CID 116815082) is 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide is N#Cc1ccc(NS(=O)(=O)CCCCCl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
The InChIKey is VTXYHURUHDCJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2S/c13-5-1-2-6-21(19,20)18-11-4-3-9(8-17)7-10(11)12(14,15)16/h3-4,7,18H,1-2,5-6H2.
What are the key properties of 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide?
4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide has a molecular weight of 340.75 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide is sourced from PubChem (CID 116815082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).