6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C31H31FN2O6S — CID 160961723

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 160961723) has the molecular formula C31H31FN2O6S and a molecular weight of 578.66 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• PubChem CID: 160961723
• Molecular Formula: C31H31FN2O6S
• Molecular Weight: 578.66 g/mol
• Exact Mass: 578.19
• IUPAC Name: 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
• SMILES: Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)C2=CC=CCC2=O)c(C)c1
• InChI: InChI=1S/C31H31FN2O6S/c1-18(2)17-39-24-15-22(14-23(32)16-24)26-11-10-25(30(36)34-41(37,38)28-9-7-6-8-27(28)35)31(33-26)40-29-20(4)12-19(3)13-21(29)5/h6-7,9-16,18H,8,17H2,1-5H3,(H,34,36)
• InChIKey: SXCCBRYHTPUPEH-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 111.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.66
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 160961723) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is Cc1cc(C)c(Oc2nc(-c3cc(F)cc(OCC(C)C)c3)ccc2C(=O)NS(=O)(=O)C2=CC=CCC2=O)c(C)c1.

What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

The InChIKey is SXCCBRYHTPUPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O6S/c1-18(2)17-39-24-15-22(14-23(32)16-24)26-11-10-25(30(36)34-41(37,38)28-9-7-6-8-27(28)35)31(33-26)40-29-20(4)12-19(3)13-21(29)5/h6-7,9-16,18H,8,17H2,1-5H3,(H,34,36).

What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 160961723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).