4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C20H13Cl2F3N2O4S2 — CID 11497499

IUPAC4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13Cl2F3N2O4S2/c1-32(29)17-5-3-2-4-13(17)19(28)18-16(8-11(21)10-26-18)27-33(30,31)12-6-7-15(22)14(9-12)20(23,24)25/h2-10,27H,1H3
InChIKeyBPRMKHAJAAREPZ-UHFFFAOYSA-N
MW537.37 g/mol
LogP5.18
Rot. Bonds6

About 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 11497499) has the molecular formula C20H13Cl2F3N2O4S2 and a molecular weight of 537.37 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID11497499
Molecular FormulaC20H13Cl2F3N2O4S2
Molecular Weight537.37 g/mol
Exact Mass535.96
IUPAC Name4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C20H13Cl2F3N2O4S2/c1-32(29)17-5-3-2-4-13(17)19(28)18-16(8-11(21)10-26-18)27-33(30,31)12-6-7-15(22)14(9-12)20(23,24)25/h2-10,27H,1H3
InChIKeyBPRMKHAJAAREPZ-UHFFFAOYSA-N
XLogP5.18
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 11497499) is 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is CS(=O)c1ccccc1C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BPRMKHAJAAREPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2F3N2O4S2/c1-32(29)17-5-3-2-4-13(17)19(28)18-16(8-11(21)10-26-18)27-33(30,31)12-6-7-15(22)14(9-12)20(23,24)25/h2-10,27H,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 537.37 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(2-methylsulfinylbenzoyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 11497499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).