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

C20H23ClF3NO2S2 — CID 141094639

IUPAC3-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)c(Cl)c1
InChIInChI=1S/C20H23ClF3NO2S2/c1-4-10-25(13-15(3)28-16-7-5-6-14(2)11-16)29(26,27)17-8-9-18(19(21)12-17)20(22,23)24/h5-9,11-12,15H,4,10,13H2,1-3H3
InChIKeyABTAORUENKKNSY-UHFFFAOYSA-N
MW465.99 g/mol
LogP6.25
Rot. Bonds8

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

3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 141094639) has the molecular formula C20H23ClF3NO2S2 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
PubChem CID141094639
Molecular FormulaC20H23ClF3NO2S2
Molecular Weight465.99 g/mol
Exact Mass465.08
IUPAC Name3-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)c(Cl)c1
InChIInChI=1S/C20H23ClF3NO2S2/c1-4-10-25(13-15(3)28-16-7-5-6-14(2)11-16)29(26,27)17-8-9-18(19(21)12-17)20(22,23)24/h5-9,11-12,15H,4,10,13H2,1-3H3
InChIKeyABTAORUENKKNSY-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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide (CID 141094639) is 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-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)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ABTAORUENKKNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NO2S2/c1-4-10-25(13-15(3)28-16-7-5-6-14(2)11-16)29(26,27)17-8-9-18(19(21)12-17)20(22,23)24/h5-9,11-12,15H,4,10,13H2,1-3H3.
What are the key properties of 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide?
3-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 3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 141094639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).