4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide

C16H14Cl2F3NO2S2 — CID 57378323

IUPAC4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Sc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H14Cl2F3NO2S2/c1-9(2)25-15-6-3-10(17)7-14(15)22-26(23,24)11-4-5-13(18)12(8-11)16(19,20)21/h3-9,22H,1-2H3
InChIKeyUUSJDYVRZKHOTK-UHFFFAOYSA-N
MW444.33 g/mol
LogP6.31
Rot. Bonds5

About 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378323) has the molecular formula C16H14Cl2F3NO2S2 and a molecular weight of 444.33 g/mol. Its IUPAC name is 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378323
Molecular FormulaC16H14Cl2F3NO2S2
Molecular Weight444.33 g/mol
Exact Mass442.98
IUPAC Name4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)Sc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H14Cl2F3NO2S2/c1-9(2)25-15-6-3-10(17)7-14(15)22-26(23,24)11-4-5-13(18)12(8-11)16(19,20)21/h3-9,22H,1-2H3
InChIKeyUUSJDYVRZKHOTK-UHFFFAOYSA-N
XLogP6.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 57378323) is 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide is CC(C)Sc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UUSJDYVRZKHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3NO2S2/c1-9(2)25-15-6-3-10(17)7-14(15)22-26(23,24)11-4-5-13(18)12(8-11)16(19,20)21/h3-9,22H,1-2H3.
What are the key properties of 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 444.33 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-chloro-2-propan-2-ylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).