3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

C11H10ClF3N2O2S — CID 115591023

IUPAC3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCN(CCC(F)(F)F)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10ClF3N2O2S/c1-17(5-4-11(13,14)15)20(18,19)9-3-2-8(7-16)10(12)6-9/h2-3,6H,4-5H2,1H3
InChIKeyFAYJBQORDKBLHN-UHFFFAOYSA-N
MW326.73 g/mol
LogP2.78
Rot. Bonds4

About 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide

3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 115591023) has the molecular formula C11H10ClF3N2O2S and a molecular weight of 326.73 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID115591023
Molecular FormulaC11H10ClF3N2O2S
Molecular Weight326.73 g/mol
Exact Mass326.01
IUPAC Name3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESCN(CCC(F)(F)F)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H10ClF3N2O2S/c1-17(5-4-11(13,14)15)20(18,19)9-3-2-8(7-16)10(12)6-9/h2-3,6H,4-5H2,1H3
InChIKeyFAYJBQORDKBLHN-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-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
3-amino-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 62058073
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
3-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 61384532
2-chloro-5-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 80704425
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
N-(azetidin-3-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 113370449
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 115591023) is 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is CN(CCC(F)(F)F)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is FAYJBQORDKBLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2S/c1-17(5-4-11(13,14)15)20(18,19)9-3-2-8(7-16)10(12)6-9/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
3-chloro-4-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 3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 115591023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).