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

C26H26N2O5S — CID 129208170

IUPACN-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)CC1CC1)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C26H26N2O5S/c29-25-19(13-20-5-3-4-12-27-20)15-33-24-14-18(10-11-23(24)25)21-6-1-2-7-22(21)26(30)28-34(31,32)16-17-8-9-17/h1-7,10-12,14,17,19,25,29H,8-9,13,15-16H2,(H,28,30)
InChIKeyGKOVALKFPVKBEA-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.50
Rot. Bonds7

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

N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129208170) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129208170
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC NameN-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)CC1CC1)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C26H26N2O5S/c29-25-19(13-20-5-3-4-12-27-20)15-33-24-14-18(10-11-23(24)25)21-6-1-2-7-22(21)26(30)28-34(31,32)16-17-8-9-17/h1-7,10-12,14,17,19,25,29H,8-9,13,15-16H2,(H,28,30)
InChIKeyGKOVALKFPVKBEA-UHFFFAOYSA-N
XLogP3.50
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129208170) is N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.
What is the SMILES notation for N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is O=C(NS(=O)(=O)CC1CC1)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O.
What is the InChIKey of N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is GKOVALKFPVKBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c29-25-19(13-20-5-3-4-12-27-20)15-33-24-14-18(10-11-23(24)25)21-6-1-2-7-22(21)26(30)28-34(31,32)16-17-8-9-17/h1-7,10-12,14,17,19,25,29H,8-9,13,15-16H2,(H,28,30).
What are the key properties of N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 478.57 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129208170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).