2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

C21H27N3O3S — CID 138753214

IUPAC2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2
InChIKeyCUMYYEWYWPAOFL-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.04
Rot. Bonds4

About 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone

2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 138753214) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID138753214
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2
InChIKeyCUMYYEWYWPAOFL-UHFFFAOYSA-N
XLogP3.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone (CID 138753214) is 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone is O=C(CC1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is CUMYYEWYWPAOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c25-21(15-17-5-2-1-3-6-17)23-11-13-24(14-12-23)28(26,27)20-8-4-7-18-16-22-10-9-19(18)20/h4,7-10,16-17H,1-3,5-6,11-15H2.
What are the key properties of 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone?
2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 401.53 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 138753214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).