4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

C19H13Cl2F3N2O2S2 — CID 57378325

IUPAC4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1SCc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2O2S2/c20-13-3-6-18(29-11-12-2-1-7-25-10-12)17(8-13)26-30(27,28)14-4-5-16(21)15(9-14)19(22,23)24/h1-10,26H,11H2
InChIKeyJLGFINHVFDBJNP-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.50
Rot. Bonds6

About 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378325) has the molecular formula C19H13Cl2F3N2O2S2 and a molecular weight of 493.36 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378325
Molecular FormulaC19H13Cl2F3N2O2S2
Molecular Weight493.36 g/mol
Exact Mass491.97
IUPAC Name4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1SCc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2O2S2/c20-13-3-6-18(29-11-12-2-1-7-25-10-12)17(8-13)26-30(27,28)14-4-5-16(21)15(9-14)19(22,23)24/h1-10,26H,11H2
InChIKeyJLGFINHVFDBJNP-UHFFFAOYSA-N
XLogP6.50
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 57378325) is 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)ccc1SCc1cccnc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JLGFINHVFDBJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O2S2/c20-13-3-6-18(29-11-12-2-1-7-25-10-12)17(8-13)26-30(27,28)14-4-5-16(21)15(9-14)19(22,23)24/h1-10,26H,11H2.
What are the key properties of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 493.36 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfanyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).