4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide

C26H28N2O5S — CID 142537157

IUPAC4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CCCC4)nc3)c2)cc1
InChIInChI=1S/C26H28N2O5S/c1-34(30,31)28-26(29)21-11-9-20(10-12-21)17-32-24-8-4-7-22(15-24)23-13-14-25(27-16-23)33-18-19-5-2-3-6-19/h4,7-16,19H,2-3,5-6,17-18H2,1H3,(H,28,29)
InChIKeyNLJCKNADZIMPMJ-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.59
Rot. Bonds9

About 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide

4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide (PubChem CID 142537157) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide
PubChem CID142537157
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CCCC4)nc3)c2)cc1
InChIInChI=1S/C26H28N2O5S/c1-34(30,31)28-26(29)21-11-9-20(10-12-21)17-32-24-8-4-7-22(15-24)23-13-14-25(27-16-23)33-18-19-5-2-3-6-19/h4,7-16,19H,2-3,5-6,17-18H2,1H3,(H,28,29)
InChIKeyNLJCKNADZIMPMJ-UHFFFAOYSA-N
XLogP4.59
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide?
The IUPAC name of 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide (CID 142537157) is 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(COc2cccc(-c3ccc(OCC4CCCC4)nc3)c2)cc1.
What is the InChIKey of 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide?
The InChIKey is NLJCKNADZIMPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-34(30,31)28-26(29)21-11-9-20(10-12-21)17-32-24-8-4-7-22(15-24)23-13-14-25(27-16-23)33-18-19-5-2-3-6-19/h4,7-16,19H,2-3,5-6,17-18H2,1H3,(H,28,29).
What are the key properties of 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide?
4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide has a molecular weight of 480.59 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[6-(cyclopentylmethoxy)-3-pyridinyl]phenoxy]methyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 142537157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).