4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

C22H16Cl2F4N2O5S — CID 87243592

IUPAC4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C22H16Cl2F4N2O5S/c1-34-17-5-3-4-16(25)18(17)20(31)19-13(8-11(23)10-29-19)21(35-2)30-36(32,33)12-6-7-15(24)14(9-12)22(26,27)28/h3-10,21,30H,1-2H3
InChIKeyYYIUXCIPNABPEC-UHFFFAOYSA-N
MW567.34 g/mol
LogP5.41
Rot. Bonds8

About 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87243592) has the molecular formula C22H16Cl2F4N2O5S and a molecular weight of 567.34 g/mol. Its IUPAC name is 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID87243592
Molecular FormulaC22H16Cl2F4N2O5S
Molecular Weight567.34 g/mol
Exact Mass566.01
IUPAC Name4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cccc(F)c1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC
InChIInChI=1S/C22H16Cl2F4N2O5S/c1-34-17-5-3-4-16(25)18(17)20(31)19-13(8-11(23)10-29-19)21(35-2)30-36(32,33)12-6-7-15(24)14(9-12)22(26,27)28/h3-10,21,30H,1-2H3
InChIKeyYYIUXCIPNABPEC-UHFFFAOYSA-N
XLogP5.41
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.34
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide (CID 87243592) is 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is COc1cccc(F)c1C(=O)c1ncc(Cl)cc1C(NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)OC.
What is the InChIKey of 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is YYIUXCIPNABPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F4N2O5S/c1-34-17-5-3-4-16(25)18(17)20(31)19-13(8-11(23)10-29-19)21(35-2)30-36(32,33)12-6-7-15(24)14(9-12)22(26,27)28/h3-10,21,30H,1-2H3.
What are the key properties of 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 567.34 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-chloro-2-(2-fluoro-6-methoxybenzoyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87243592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).