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

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Related Compounds

N-[2-(4-chlorophenyl)sulfonylethyl]-N-ethyl-4-methylbenzenesulfonamide
CID 2818825
N-[3-(2-chloro-6-methylphenyl)sulfanyl-1,1,1-trifluoropropan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 25168625
2-chloro-N-[[3-(3-methylphenyl)sulfonylcyclobutyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68353810
2-chloro-N-[2-methyl-2-(3-methylphenyl)sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68353867
2-chloro-4-(trifluoromethyl)-N-[[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]methyl]benzenesulfonamide
CID 88932605
2-chloro-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)benzenesulfonamide
CID 88932772
4-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 141094614
3-chloro-N-[2-(3-methylphenyl)sulfanylpropyl]-N-propyl-4-(trifluoromethyl)benzenesulfonamide
CID 141094639
4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylthiomorpholine
CID 3419771
2-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazolidine
CID 4912852
(2R)-2-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazolidine
CID 7273767
(2S)-2-(3-chlorophenyl)-3-[3-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazolidine
CID 7273768

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).