4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide

C12H13ClF3NO2S — CID 115628739

IUPAC4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2S/c1-2-3-4-7-17-20(18,19)9-5-6-11(13)10(8-9)12(14,15)16/h2-3,5-6,8,17H,4,7H2,1H3/b3-2+
InChIKeyZXMCVBQJCQSAAL-NSCUHMNNSA-N
MW327.76 g/mol
LogP3.60
Rot. Bonds5

About 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 115628739) has the molecular formula C12H13ClF3NO2S and a molecular weight of 327.76 g/mol. Its IUPAC name is 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID115628739
Molecular FormulaC12H13ClF3NO2S
Molecular Weight327.76 g/mol
Exact Mass327.03
IUPAC Name4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC/C=C/CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2S/c1-2-3-4-7-17-20(18,19)9-5-6-11(13)10(8-9)12(14,15)16/h2-3,5-6,8,17H,4,7H2,1H3/b3-2+
InChIKeyZXMCVBQJCQSAAL-NSCUHMNNSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide 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

4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
4-chloro-N-[3-(ethylamino)propyl]-3-(trifluoromethyl)benzenesulfonamide
CID 43606545
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743
4-chloro-N-[2-(cyclopropylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 62665527
4-chloro-N-(2-hydroxy-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 65113160
3-chloro-4-cyano-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 115628680
N-(2-aminopropyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 63733158
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 51147527
N-(2-aminobutyl)-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 63730766
4-chloro-N-(3-piperidin-1-ium-1-ylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 8823983
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2,5-dichlorophenyl)propanamide
CID 4843823
4-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 55520974

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide (CID 115628739) is 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide is C/C=C/CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZXMCVBQJCQSAAL-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13ClF3NO2S/c1-2-3-4-7-17-20(18,19)9-5-6-11(13)10(8-9)12(14,15)16/h2-3,5-6,8,17H,4,7H2,1H3/b3-2+.
What are the key properties of 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 327.76 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 115628739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).