4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide

C14H10Cl2F3NO2S2 — CID 57378322

IUPAC4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10Cl2F3NO2S2/c1-23-13-5-2-8(15)6-12(13)20-24(21,22)9-3-4-11(16)10(7-9)14(17,18)19/h2-7,20H,1H3
InChIKeyINMXMBONGJRLAI-UHFFFAOYSA-N
MW416.27 g/mol
LogP5.53
Rot. Bonds4

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

4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378322) has the molecular formula C14H10Cl2F3NO2S2 and a molecular weight of 416.27 g/mol. Its IUPAC name is 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378322
Molecular FormulaC14H10Cl2F3NO2S2
Molecular Weight416.27 g/mol
Exact Mass414.95
IUPAC Name4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H10Cl2F3NO2S2/c1-23-13-5-2-8(15)6-12(13)20-24(21,22)9-3-4-11(16)10(7-9)14(17,18)19/h2-7,20H,1H3
InChIKeyINMXMBONGJRLAI-UHFFFAOYSA-N
XLogP5.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.27
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3-chloro-4-methylphenyl)benzenesulfonamide
CID 295196
2-[2-(2-Chlorophenyl)ethenesulfonamido]benzene-1-sulfonamide
CID 42646765
US9663460, Example 62
CID 57377341
US9663460, Example 63
CID 57377342
US9663460, Example 1
CID 57378320
US9663460, Example 2
CID 57378321
4-chloro-N-[5-chloro-2-(isopropylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378323
US9663460, Example 15
CID 57378423
US9663460, Example 18
CID 57378424
US9663460, Example 17
CID 57378425
4-chloro-N-{5-chloro-2-[(3-hydroxycyclopentyl)sulfinyl]phenyl}-3-(trifluoromethyl)benzenesulfonamide
CID 57378524
4-chloro-N-[5-chloro-2-(ethylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide (CID 57378322) is 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide is CSc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is INMXMBONGJRLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F3NO2S2/c1-23-13-5-2-8(15)6-12(13)20-24(21,22)9-3-4-11(16)10(7-9)14(17,18)19/h2-7,20H,1H3.
What are the key properties of 4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-(5-chloro-2-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 416.27 g/mol, XLogP of 5.53, 4 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-methylsulfanylphenyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).