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

C27H30N2O5S — CID 129208415

IUPACN-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCC(C)(C)CS(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)17-35(32,33)29-26(31)22-10-5-4-9-21(22)18-11-12-23-24(15-18)34-16-19(25(23)30)14-20-8-6-7-13-28-20/h4-13,15,19,25,30H,14,16-17H2,1-3H3,(H,29,31)
InChIKeyZMICREPXROYQSV-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.14
Rot. Bonds6

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

N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129208415) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129208415
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC NameN-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCC(C)(C)CS(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)17-35(32,33)29-26(31)22-10-5-4-9-21(22)18-11-12-23-24(15-18)34-16-19(25(23)30)14-20-8-6-7-13-28-20/h4-13,15,19,25,30H,14,16-17H2,1-3H3,(H,29,31)
InChIKeyZMICREPXROYQSV-UHFFFAOYSA-N
XLogP4.14
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129208415) is N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.
What is the SMILES notation for N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is CC(C)(C)CS(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OCC(Cc1ccccn1)C2O.
What is the InChIKey of N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is ZMICREPXROYQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-27(2,3)17-35(32,33)29-26(31)22-10-5-4-9-21(22)18-11-12-23-24(15-18)34-16-19(25(23)30)14-20-8-6-7-13-28-20/h4-13,15,19,25,30H,14,16-17H2,1-3H3,(H,29,31).
What are the key properties of N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 494.61 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropylsulfonyl)-2-[4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129208415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).