N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide

C26H28N2O6S — CID 142537238

IUPACN-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CCOCC4)nc3)c2)cc1
InChIInChI=1S/C26H28N2O6S/c1-35(30,31)28-26(29)21-7-5-19(6-8-21)17-33-24-4-2-3-22(15-24)23-9-10-25(27-16-23)34-18-20-11-13-32-14-12-20/h2-10,15-16,20H,11-14,17-18H2,1H3,(H,28,29)
InChIKeyHJMFGZZBGCSMBS-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.82
Rot. Bonds9

About N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide

N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide (PubChem CID 142537238) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide.

Molecular Properties

Compound NameN-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide
PubChem CID142537238
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC NameN-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CCOCC4)nc3)c2)cc1
InChIInChI=1S/C26H28N2O6S/c1-35(30,31)28-26(29)21-7-5-19(6-8-21)17-33-24-4-2-3-22(15-24)23-9-10-25(27-16-23)34-18-20-11-13-32-14-12-20/h2-10,15-16,20H,11-14,17-18H2,1H3,(H,28,29)
InChIKeyHJMFGZZBGCSMBS-UHFFFAOYSA-N
XLogP3.82
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide?
The IUPAC name of N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide (CID 142537238) is N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide.
What is the SMILES notation for N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide?
The canonical SMILES for N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide is CS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CCOCC4)nc3)c2)cc1.
What is the InChIKey of N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide?
The InChIKey is HJMFGZZBGCSMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-35(30,31)28-26(29)21-7-5-19(6-8-21)17-33-24-4-2-3-22(15-24)23-9-10-25(27-16-23)34-18-20-11-13-32-14-12-20/h2-10,15-16,20H,11-14,17-18H2,1H3,(H,28,29).
What are the key properties of N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide?
N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide has a molecular weight of 496.59 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-4-[[3-[6-(oxan-4-ylmethoxy)-3-pyridinyl]phenoxy]methyl]benzamide is sourced from PubChem (CID 142537238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).