6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen

C29H30ClN3O6S — CID 161248410

IUPAC6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen
SMILESCCCOc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(Oc3c(C)cc(C)cc3C)n2)ccc1Cl.[H][H]
InChIInChI=1S/C29H28ClN3O6S.H2/c1-5-13-38-24-16-20(8-10-22(24)30)23-11-9-21(27(34)33-40(36,37)25-7-6-12-31-28(25)35)29(32-23)39-26-18(3)14-17(2)15-19(26)4;/h6-12,14-16H,5,13H2,1-4H3,(H,31,35)(H,33,34);1H
InChIKeyVAYFHRCFLSKWMY-UHFFFAOYSA-N
MW584.09 g/mol
LogP5.96
Rot. Bonds9

About 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen

6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen (PubChem CID 161248410) has the molecular formula C29H30ClN3O6S and a molecular weight of 584.09 g/mol. Its IUPAC name is 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen
PubChem CID161248410
Molecular FormulaC29H30ClN3O6S
Molecular Weight584.09 g/mol
Exact Mass583.15
IUPAC Name6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen
SMILESCCCOc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(Oc3c(C)cc(C)cc3C)n2)ccc1Cl.[H][H]
InChIInChI=1S/C29H28ClN3O6S.H2/c1-5-13-38-24-16-20(8-10-22(24)30)23-11-9-21(27(34)33-40(36,37)25-7-6-12-31-28(25)35)29(32-23)39-26-18(3)14-17(2)15-19(26)4;/h6-12,14-16H,5,13H2,1-4H3,(H,31,35)(H,33,34);1H
InChIKeyVAYFHRCFLSKWMY-UHFFFAOYSA-N
XLogP5.96
TPSA127.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.09
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen (CID 161248410) is 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen is CCCOc1cc(-c2ccc(C(=O)NS(=O)(=O)c3ccc[nH]c3=O)c(Oc3c(C)cc(C)cc3C)n2)ccc1Cl.[H][H].
What is the InChIKey of 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is VAYFHRCFLSKWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O6S.H2/c1-5-13-38-24-16-20(8-10-22(24)30)23-11-9-21(27(34)33-40(36,37)25-7-6-12-31-28(25)35)29(32-23)39-26-18(3)14-17(2)15-19(26)4;/h6-12,14-16H,5,13H2,1-4H3,(H,31,35)(H,33,34);1H.
What are the key properties of 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen?
6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 584.09 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-propoxyphenyl)-N-[(2-oxo-1H-pyridin-3-yl)sulfonyl]-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 161248410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).