2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H12ClF3N2O2S — CID 103989068

IUPAC2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2S/c1-2-5-18(8-12(14,15)16)21(19,20)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3
InChIKeyOIVRARKHALWHHW-UHFFFAOYSA-N
MW340.75 g/mol
LogP3.17
Rot. Bonds5

About 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 103989068) has the molecular formula C12H12ClF3N2O2S and a molecular weight of 340.75 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID103989068
Molecular FormulaC12H12ClF3N2O2S
Molecular Weight340.75 g/mol
Exact Mass340.03
IUPAC Name2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClF3N2O2S/c1-2-5-18(8-12(14,15)16)21(19,20)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3
InChIKeyOIVRARKHALWHHW-UHFFFAOYSA-N
XLogP3.17
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 103989068) is 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CCCN(CC(F)(F)F)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is OIVRARKHALWHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O2S/c1-2-5-18(8-12(14,15)16)21(19,20)11-4-3-9(7-17)6-10(11)13/h3-4,6H,2,5,8H2,1H3.
What are the key properties of 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 340.75 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 103989068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).