5-(2-methylpiperazin-1-yl)sulfonylisoquinoline

C14H17N3O2S — CID 3542

IUPAC5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
SMILESCC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
InChIKeyBDVFVCGFMNCYPV-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.22
Rot. Bonds2

About 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline

5-(2-methylpiperazin-1-yl)sulfonylisoquinoline (PubChem CID 3542) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline.

Molecular Properties

Compound Name5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
PubChem CID3542
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name5-(2-methylpiperazin-1-yl)sulfonylisoquinoline
SMILESCC1CNCCN1S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3
InChIKeyBDVFVCGFMNCYPV-UHFFFAOYSA-N
XLogP1.22
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Fasudil
CID 3547
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
Fasudil Hydrochloride
CID 163751
protein kinase inhibitor H89
CID 449241
N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
Ripasudil
CID 9863672
H-1152
CID 448043
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
iso-H 7
CID 1352
5-Isoquinolinesulfonic acid
CID 241599
Ripasudil Hydrochloride
CID 11625386

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
The IUPAC name of 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline (CID 3542) is 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline.
What is the SMILES notation for 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
The canonical SMILES for 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline is CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
The InChIKey is BDVFVCGFMNCYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3.
What are the key properties of 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline?
5-(2-methylpiperazin-1-yl)sulfonylisoquinoline has a molecular weight of 291.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpiperazin-1-yl)sulfonylisoquinoline is sourced from PubChem (CID 3542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).