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

C19H13Cl2F3N2O3S2 — CID 57378421

IUPAC4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(Cc1cccnc1)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2O3S2/c20-13-3-6-18(30(27)11-12-2-1-7-25-10-12)17(8-13)26-31(28,29)14-4-5-16(21)15(9-14)19(22,23)24/h1-10,26H,11H2
InChIKeyZJMDPWXFZKSUOL-UHFFFAOYSA-N
MW509.36 g/mol
LogP5.52
Rot. Bonds6

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

4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378421) has the molecular formula C19H13Cl2F3N2O3S2 and a molecular weight of 509.36 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378421
Molecular FormulaC19H13Cl2F3N2O3S2
Molecular Weight509.36 g/mol
Exact Mass507.97
IUPAC Name4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(Cc1cccnc1)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H13Cl2F3N2O3S2/c20-13-3-6-18(30(27)11-12-2-1-7-25-10-12)17(8-13)26-31(28,29)14-4-5-16(21)15(9-14)19(22,23)24/h1-10,26H,11H2
InChIKeyZJMDPWXFZKSUOL-UHFFFAOYSA-N
XLogP5.52
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 2426990
4-chloro-N-3-pyridinyl-3-(trifluoromethyl)benzenesulfonamide
CID 889815
(E)-2-(2-chloro-4-fluorostyryl)-5-(2-fluorophenylsulfonyl)pyridine
CID 44439379
US9663460, Example 9
CID 57378324
US9663460, Example 10
CID 57378325
US9663460, Example 11
CID 57378326
2-[[3-(5-Chloro-3-pyridinyl)phenyl]sulfonylamino]benzenesulfonamide
CID 57751065
1-[4-[4-Chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610495
(E)-N-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 90012097
N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
CID 4116007
4-chloro-N-[2-[(3,5-dichloro-4-pyridinyl)sulfanyl]phenyl]benzenesulfonamide
CID 2746625
4-chloro-N-[2-(4-methylphenyl)sulfanyl-3-pyridinyl]benzenesulfonamide
CID 2728442

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 57378421) is 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(Cc1cccnc1)c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZJMDPWXFZKSUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O3S2/c20-13-3-6-18(30(27)11-12-2-1-7-25-10-12)17(8-13)26-31(28,29)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-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(pyridin-3-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 509.36 g/mol, XLogP of 5.52, 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-ylmethylsulfinyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).