6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

C28H27N3O5S — CID 131989340

IUPAC6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCOCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(Oc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C28H27N3O5S/c1-18-15-19(2)26(20(3)16-18)36-28-23(27(32)31-37(33,34)25-7-5-6-14-29-25)12-13-24(30-28)22-10-8-21(9-11-22)17-35-4/h5-16H,17H2,1-4H3,(H,31,32)
InChIKeyDSTXKNUWVKDBKD-UHFFFAOYSA-N
MW517.61 g/mol
LogP5.13
Rot. Bonds8

About 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide

6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (PubChem CID 131989340) has the molecular formula C28H27N3O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
PubChem CID131989340
Molecular FormulaC28H27N3O5S
Molecular Weight517.61 g/mol
Exact Mass517.17
IUPAC Name6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
SMILESCOCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(Oc3c(C)cc(C)cc3C)n2)cc1
InChIInChI=1S/C28H27N3O5S/c1-18-15-19(2)26(20(3)16-18)36-28-23(27(32)31-37(33,34)25-7-5-6-14-29-25)12-13-24(30-28)22-10-8-21(9-11-22)17-35-4/h5-16H,17H2,1-4H3,(H,31,32)
InChIKeyDSTXKNUWVKDBKD-UHFFFAOYSA-N
XLogP5.13
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.61
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide (CID 131989340) is 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is COCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3ccccn3)c(Oc3c(C)cc(C)cc3C)n2)cc1.
What is the InChIKey of 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
The InChIKey is DSTXKNUWVKDBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5S/c1-18-15-19(2)26(20(3)16-18)36-28-23(27(32)31-37(33,34)25-7-5-6-14-29-25)12-13-24(30-28)22-10-8-21(9-11-22)17-35-4/h5-16H,17H2,1-4H3,(H,31,32).
What are the key properties of 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide?
6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(methoxymethyl)phenyl]-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 131989340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).