3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide

C11H10ClF3N2O2S — CID 115911470

IUPAC3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCCCl
InChIInChI=1S/C11H10ClF3N2O2S/c12-4-1-5-20(18,19)17-10-3-2-9(11(13,14)15)6-8(10)7-16/h2-3,6,17H,1,4-5H2
InChIKeyTXEQBTNORHNBPD-UHFFFAOYSA-N
MW326.73 g/mol
LogP2.95
Rot. Bonds5

About 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide

3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide (PubChem CID 115911470) has the molecular formula C11H10ClF3N2O2S and a molecular weight of 326.73 g/mol. Its IUPAC name is 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
PubChem CID115911470
Molecular FormulaC11H10ClF3N2O2S
Molecular Weight326.73 g/mol
Exact Mass326.01
IUPAC Name3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
SMILESN#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCCCl
InChIInChI=1S/C11H10ClF3N2O2S/c12-4-1-5-20(18,19)17-10-3-2-9(11(13,14)15)6-8(10)7-16/h2-3,6,17H,1,4-5H2
InChIKeyTXEQBTNORHNBPD-UHFFFAOYSA-N
XLogP2.95
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.73
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 115911070
1-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]methanesulfonamide
CID 112556251
N-[2-cyano-4-(trifluoromethyl)phenyl]ethanesulfonamide
CID 112556193
3-chloro-N-[2-methyl-5-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 66476430
4-chloro-N-[4-cyano-2-(trifluoromethyl)phenyl]butane-1-sulfonamide
CID 116815082
N-[2-cyano-4-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 112556194
N-[2-cyano-4-(trifluoromethyl)phenyl]cyclopropanesulfonamide
CID 112556198
2-(3-ethylsulfonylpropylamino)-5-(trifluoromethyl)benzonitrile
CID 115911140
2-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 112556074
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]ethanesulfonamide
CID 113220712
4-chloro-N-(5-chloro-2-cyanophenyl)butane-1-sulfonamide
CID 116815564
N-[2-bromo-5-(trifluoromethyl)phenyl]-2-chloroethanesulfonamide
CID 114043489

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide (CID 115911470) is 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide is N#Cc1cc(C(F)(F)F)ccc1NS(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
The InChIKey is TXEQBTNORHNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3N2O2S/c12-4-1-5-20(18,19)17-10-3-2-9(11(13,14)15)6-8(10)7-16/h2-3,6,17H,1,4-5H2.
What are the key properties of 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide?
3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide has a molecular weight of 326.73 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-cyano-4-(trifluoromethyl)phenyl]propane-1-sulfonamide is sourced from PubChem (CID 115911470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).