cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone

C21H27N3O3S — CID 138105924

IUPACcycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(C1CCCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2
InChIKeyBNXUOKAWQPMNQC-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.04
Rot. Bonds3

About cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone

cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 138105924) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Namecycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
PubChem CID138105924
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Namecycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(C1CCCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2
InChIKeyBNXUOKAWQPMNQC-UHFFFAOYSA-N
XLogP3.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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 cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone (CID 138105924) is cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone is O=C(C1CCCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BNXUOKAWQPMNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c25-21(17-6-3-1-2-4-7-17)23-12-14-24(15-13-23)28(26,27)20-9-5-8-18-16-22-11-10-19(18)20/h5,8-11,16-17H,1-4,6-7,12-15H2.
What are the key properties of cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 401.53 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 138105924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).