3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide

C12H13ClF2N2O2S — CID 56805670

IUPAC3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC(F)F)S(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClF2N2O2S/c1-2-6-17(8-12(14)15)20(18,19)11-5-3-4-10(13)9(11)7-16/h3-5,12H,2,6,8H2,1H3
InChIKeyCRAGRTISTOMNGS-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.88
Rot. Bonds6

About 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide

3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide (PubChem CID 56805670) has the molecular formula C12H13ClF2N2O2S and a molecular weight of 322.76 g/mol. Its IUPAC name is 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide
PubChem CID56805670
Molecular FormulaC12H13ClF2N2O2S
Molecular Weight322.76 g/mol
Exact Mass322.04
IUPAC Name3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide
SMILESCCCN(CC(F)F)S(=O)(=O)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClF2N2O2S/c1-2-6-17(8-12(14)15)20(18,19)11-5-3-4-10(13)9(11)7-16/h3-5,12H,2,6,8H2,1H3
InChIKeyCRAGRTISTOMNGS-UHFFFAOYSA-N
XLogP2.88
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide?
The IUPAC name of 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide (CID 56805670) is 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide?
The canonical SMILES for 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide is CCCN(CC(F)F)S(=O)(=O)c1cccc(Cl)c1C#N.
What is the InChIKey of 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide?
The InChIKey is CRAGRTISTOMNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O2S/c1-2-6-17(8-12(14)15)20(18,19)11-5-3-4-10(13)9(11)7-16/h3-5,12H,2,6,8H2,1H3.
What are the key properties of 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide?
3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide has a molecular weight of 322.76 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-propylbenzenesulfonamide is sourced from PubChem (CID 56805670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).