2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide

C26H28N2O5S — CID 129208167

IUPAC2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide
SMILESCC(C)CS(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C26H28N2O5S/c1-17(2)16-34(31,32)28-26(30)22-9-4-3-8-21(22)18-10-11-23-24(14-18)33-15-19(25(23)29)13-20-7-5-6-12-27-20/h3-12,14,17,19,25,29H,13,15-16H2,1-2H3,(H,28,30)
InChIKeyLPWHSVDTFRXAEH-UHFFFAOYSA-N
MW480.59 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide

2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide (PubChem CID 129208167) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide.

Molecular Properties

Compound Name2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide
PubChem CID129208167
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide
SMILESCC(C)CS(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C26H28N2O5S/c1-17(2)16-34(31,32)28-26(30)22-9-4-3-8-21(22)18-10-11-23-24(14-18)33-15-19(25(23)29)13-20-7-5-6-12-27-20/h3-12,14,17,19,25,29H,13,15-16H2,1-2H3,(H,28,30)
InChIKeyLPWHSVDTFRXAEH-UHFFFAOYSA-N
XLogP3.75
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide?
The IUPAC name of 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide (CID 129208167) is 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide.
What is the SMILES notation for 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide?
The canonical SMILES for 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide is CC(C)CS(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O.
What is the InChIKey of 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide?
The InChIKey is LPWHSVDTFRXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-17(2)16-34(31,32)28-26(30)22-9-4-3-8-21(22)18-10-11-23-24(14-18)33-15-19(25(23)29)13-20-7-5-6-12-27-20/h3-12,14,17,19,25,29H,13,15-16H2,1-2H3,(H,28,30).
What are the key properties of 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide?
2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide has a molecular weight of 480.59 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]-N-(2-methylpropylsulfonyl)benzamide is sourced from PubChem (CID 129208167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).