6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C29H28ClN3O5S — CID 131989372

IUPAC6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCCCOc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(Oc3c(C)cc(C)cc3C)n2)ccc1Cl
InChIInChI=1S/C29H28ClN3O5S/c1-5-14-37-25-17-21(9-11-23(25)30)24-12-10-22(28(34)33-39(35,36)26-8-6-7-13-31-26)29(32-24)38-27-19(3)15-18(2)16-20(27)4/h6-13,15-17H,5,14H2,1-4H3,(H,33,34)
InChIKeySTDWSARCXSNGII-UHFFFAOYSA-N
MW566.08 g/mol
LogP6.42
Rot. Bonds9

About 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 131989372) has the molecular formula C29H28ClN3O5S and a molecular weight of 566.08 g/mol. Its IUPAC name is 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID131989372
Molecular FormulaC29H28ClN3O5S
Molecular Weight566.08 g/mol
Exact Mass565.14
IUPAC Name6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCCCOc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(Oc3c(C)cc(C)cc3C)n2)ccc1Cl
InChIInChI=1S/C29H28ClN3O5S/c1-5-14-37-25-17-21(9-11-23(25)30)24-12-10-22(28(34)33-39(35,36)26-8-6-7-13-31-26)29(32-24)38-27-19(3)15-18(2)16-20(27)4/h6-13,15-17H,5,14H2,1-4H3,(H,33,34)
InChIKeySTDWSARCXSNGII-UHFFFAOYSA-N
XLogP6.42
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.08
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 131989372) is 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is CCCOc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(Oc3c(C)cc(C)cc3C)n2)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is STDWSARCXSNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O5S/c1-5-14-37-25-17-21(9-11-23(25)30)24-12-10-22(28(34)33-39(35,36)26-8-6-7-13-31-26)29(32-24)38-27-19(3)15-18(2)16-20(27)4/h6-13,15-17H,5,14H2,1-4H3,(H,33,34).
What are the key properties of 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 566.08 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 131989372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).