6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

C31H32FN3O5S — CID 121260794

IUPAC6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OCCCCc3ccccc3)n2)c1
InChIInChI=1S/C31H32FN3O5S/c1-22(2)21-40-26-19-24(18-25(32)20-26)28-15-14-27(30(36)35-41(37,38)29-13-6-8-16-33-29)31(34-28)39-17-9-7-12-23-10-4-3-5-11-23/h3-6,8,10-11,13-16,18-20,22H,7,9,12,17,21H2,1-2H3,(H,35,36)
InChIKeyPTWVFKRODBENNK-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.84
Rot. Bonds13

About 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide

6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (PubChem CID 121260794) has the molecular formula C31H32FN3O5S and a molecular weight of 577.68 g/mol. Its IUPAC name is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
PubChem CID121260794
Molecular FormulaC31H32FN3O5S
Molecular Weight577.68 g/mol
Exact Mass577.20
IUPAC Name6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide
SMILESCC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OCCCCc3ccccc3)n2)c1
InChIInChI=1S/C31H32FN3O5S/c1-22(2)21-40-26-19-24(18-25(32)20-26)28-15-14-27(30(36)35-41(37,38)29-13-6-8-16-33-29)31(34-28)39-17-9-7-12-23-10-4-3-5-11-23/h3-6,8,10-11,13-16,18-20,22H,7,9,12,17,21H2,1-2H3,(H,35,36)
InChIKeyPTWVFKRODBENNK-UHFFFAOYSA-N
XLogP5.84
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The IUPAC name of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide (CID 121260794) is 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide.
What is the SMILES notation for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The canonical SMILES for 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is CC(C)COc1cc(F)cc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(OCCCCc3ccccc3)n2)c1.
What is the InChIKey of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
The InChIKey is PTWVFKRODBENNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN3O5S/c1-22(2)21-40-26-19-24(18-25(32)20-26)28-15-14-27(30(36)35-41(37,38)29-13-6-8-16-33-29)31(34-28)39-17-9-7-12-23-10-4-3-5-11-23/h3-6,8,10-11,13-16,18-20,22H,7,9,12,17,21H2,1-2H3,(H,35,36).
What are the key properties of 6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide?
6-[3-fluoro-5-(2-methylpropoxy)phenyl]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide has a molecular weight of 577.68 g/mol, XLogP of 5.84, 13 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]-2-(4-phenylbutoxy)-N-pyridin-2-ylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 121260794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).