4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide

C16H16ClF3N2O2S2 — CID 133339283

IUPAC4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCSC(CNc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClF3N2O2S2/c1-25-14(10-3-2-4-11(17)7-10)9-22-12-5-6-15(26(21,23)24)13(8-12)16(18,19)20/h2-8,14,22H,9H2,1H3,(H2,21,23,24)
InChIKeyNJQOWCLFNAQSON-UHFFFAOYSA-N
MW424.90 g/mol
LogP4.52
Rot. Bonds6

About 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide

4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 133339283) has the molecular formula C16H16ClF3N2O2S2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID133339283
Molecular FormulaC16H16ClF3N2O2S2
Molecular Weight424.90 g/mol
Exact Mass424.03
IUPAC Name4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide
SMILESCSC(CNc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H16ClF3N2O2S2/c1-25-14(10-3-2-4-11(17)7-10)9-22-12-5-6-15(26(21,23)24)13(8-12)16(18,19)20/h2-8,14,22H,9H2,1H3,(H2,21,23,24)
InChIKeyNJQOWCLFNAQSON-UHFFFAOYSA-N
XLogP4.52
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide (CID 133339283) is 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide is CSC(CNc1ccc(S(N)(=O)=O)c(C(F)(F)F)c1)c1cccc(Cl)c1.
What is the InChIKey of 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is NJQOWCLFNAQSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N2O2S2/c1-25-14(10-3-2-4-11(17)7-10)9-22-12-5-6-15(26(21,23)24)13(8-12)16(18,19)20/h2-8,14,22H,9H2,1H3,(H2,21,23,24).
What are the key properties of 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide?
4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 424.90 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-chlorophenyl)-2-methylsulfanylethyl]amino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 133339283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).