3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

C11H10ClF3N2O3S — CID 115582134

IUPAC3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O3S/c12-10-5-9(2-1-8(10)6-16)21(18,19)17-3-4-20-7-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyHOUQUBLEMHRLPK-UHFFFAOYSA-N
MW342.73 g/mol
LogP2.07
Rot. Bonds6

About 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (PubChem CID 115582134) has the molecular formula C11H10ClF3N2O3S and a molecular weight of 342.73 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
PubChem CID115582134
Molecular FormulaC11H10ClF3N2O3S
Molecular Weight342.73 g/mol
Exact Mass342.01
IUPAC Name3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1Cl
InChIInChI=1S/C11H10ClF3N2O3S/c12-10-5-9(2-1-8(10)6-16)21(18,19)17-3-4-20-7-11(13,14)15/h1-2,5,17H,3-4,7H2
InChIKeyHOUQUBLEMHRLPK-UHFFFAOYSA-N
XLogP2.07
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 1582747
N-(2-amino-2-methylpropyl)-3-chloro-4-cyanobenzenesulfonamide
CID 75431034
5-chloro-N-(2-methoxyethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 68631683
3-chloro-4-cyano-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 55704925
3-chloro-2-cyano-N-(2,2-difluoroethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 60309989
2,2,2-Trifluoroethyl 3-chloro-4-cyanobenzenesulfonate
CID 60538374
4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 60728993
5-chloro-2-cyano-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 71967728
4-(cyanomethyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 79203555
2-chloro-5-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 80693294
2-Chloro-4-cyano-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 86785462
3-chloro-2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]benzenesulfonamide
CID 86985991

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide (CID 115582134) is 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
The InChIKey is HOUQUBLEMHRLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O3S/c12-10-5-9(2-1-8(10)6-16)21(18,19)17-3-4-20-7-11(13,14)15/h1-2,5,17H,3-4,7H2.
What are the key properties of 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide has a molecular weight of 342.73 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide is sourced from PubChem (CID 115582134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).