2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide

C20H23ClF3NO2S2 — CID 141094637

IUPAC2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CC(C)Sc1cccc(C)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H23ClF3NO2S2/c1-4-10-25(13-15(3)28-17-7-5-6-14(2)11-17)29(26,27)19-9-8-16(12-18(19)21)20(22,23)24/h5-9,11-12,15H,4,10,13H2,1-3H3
InChIKeyKWQCWQQDHDWDDQ-UHFFFAOYSA-N
MW465.99 g/mol
LogP6.25
Rot. Bonds8

About 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 141094637) has the molecular formula C20H23ClF3NO2S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID141094637
Molecular FormulaC20H23ClF3NO2S2
Molecular Weight465.99 g/mol
Exact Mass465.08
IUPAC Name2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
SMILESCCCN(CC(C)Sc1cccc(C)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H23ClF3NO2S2/c1-4-10-25(13-15(3)28-17-7-5-6-14(2)11-17)29(26,27)19-9-8-16(12-18(19)21)20(22,23)24/h5-9,11-12,15H,4,10,13H2,1-3H3
InChIKeyKWQCWQQDHDWDDQ-UHFFFAOYSA-N
XLogP6.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide (CID 141094637) is 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide is CCCN(CC(C)Sc1cccc(C)c1)S(=O)(=O)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KWQCWQQDHDWDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO2S2/c1-4-10-25(13-15(3)28-17-7-5-6-14(2)11-17)29(26,27)19-9-8-16(12-18(19)21)20(22,23)24/h5-9,11-12,15H,4,10,13H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 465.99 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 141094637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).