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

C27H28N2O5S — CID 129207786

IUPACN-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CCCC1)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C27H28N2O5S/c30-26-19(15-20-7-5-6-14-28-20)17-34-25-16-18(12-13-24(25)26)22-10-3-4-11-23(22)27(31)29-35(32,33)21-8-1-2-9-21/h3-7,10-14,16,19,21,26,30H,1-2,8-9,15,17H2,(H,29,31)
InChIKeyJAVYUQSMCZYYFD-UHFFFAOYSA-N
MW492.60 g/mol
LogP4.04
Rot. Bonds6

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

N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129207786) has the molecular formula C27H28N2O5S and a molecular weight of 492.60 g/mol. Its IUPAC name is N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129207786
Molecular FormulaC27H28N2O5S
Molecular Weight492.60 g/mol
Exact Mass492.17
IUPAC NameN-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CCCC1)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C27H28N2O5S/c30-26-19(15-20-7-5-6-14-28-20)17-34-25-16-18(12-13-24(25)26)22-10-3-4-11-23(22)27(31)29-35(32,33)21-8-1-2-9-21/h3-7,10-14,16,19,21,26,30H,1-2,8-9,15,17H2,(H,29,31)
InChIKeyJAVYUQSMCZYYFD-UHFFFAOYSA-N
XLogP4.04
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129207786) is N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.
What is the SMILES notation for N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is O=C(NS(=O)(=O)C1CCCC1)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O.
What is the InChIKey of N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is JAVYUQSMCZYYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S/c30-26-19(15-20-7-5-6-14-28-20)17-34-25-16-18(12-13-24(25)26)22-10-3-4-11-23(22)27(31)29-35(32,33)21-8-1-2-9-21/h3-7,10-14,16,19,21,26,30H,1-2,8-9,15,17H2,(H,29,31).
What are the key properties of N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 492.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentylsulfonyl-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129207786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).