2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C11H10ClF3N2O2S — CID 80704425

IUPAC2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCN(CCC(F)(F)F)S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C11H10ClF3N2O2S/c1-17(5-4-11(13,14)15)20(18,19)10-6-8(7-16)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKeyBVKIRBQASHUMQI-UHFFFAOYSA-N
MW326.73 g/mol
LogP2.78
Rot. Bonds4

About 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 80704425) has the molecular formula C11H10ClF3N2O2S and a molecular weight of 326.73 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID80704425
Molecular FormulaC11H10ClF3N2O2S
Molecular Weight326.73 g/mol
Exact Mass326.01
IUPAC Name2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCN(CCC(F)(F)F)S(=O)(=O)c1cc(C#N)ccc1Cl
InChIInChI=1S/C11H10ClF3N2O2S/c1-17(5-4-11(13,14)15)20(18,19)10-6-8(7-16)2-3-9(10)12/h2-3,6H,4-5H2,1H3
InChIKeyBVKIRBQASHUMQI-UHFFFAOYSA-N
XLogP2.78
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
methyl 2-[(2-chloro-5-cyanophenyl)sulfonyl-methylamino]acetate
CID 80704406
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
2-chloro-5-cyano-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 80698264
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035
N-(2-bromoethyl)-5-cyano-N,2-dimethylbenzenesulfonamide
CID 106441867
3-amino-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 62058073
2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 75483847
2-chloro-5-cyano-N,N-bis(cyclopropylmethyl)benzenesulfonamide
CID 80693301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 80704425) is 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CN(CCC(F)(F)F)S(=O)(=O)c1cc(C#N)ccc1Cl.
What is the InChIKey of 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is BVKIRBQASHUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2S/c1-17(5-4-11(13,14)15)20(18,19)10-6-8(7-16)2-3-9(10)12/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 326.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 80704425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).