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

C20H25N3O3S — CID 71589139

IUPACcyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2
InChIKeyRQGSIJUNMAAIRB-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.65
Rot. Bonds3

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

cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 71589139) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Namecyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
PubChem CID71589139
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Namecyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2
InChIKeyRQGSIJUNMAAIRB-UHFFFAOYSA-N
XLogP2.65
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone (CID 71589139) is cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone is O=C(C1CCCCC1)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is RQGSIJUNMAAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c24-20(16-5-2-1-3-6-16)22-11-13-23(14-12-22)27(25,26)19-8-4-7-17-15-21-10-9-18(17)19/h4,7-10,15-16H,1-3,5-6,11-14H2.
What are the key properties of cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone?
cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 387.51 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 71589139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).