2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine

C15H19ClN6O2S — CID 16658355

IUPAC2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CC1
InChIInChI=1S/C15H19ClN6O2S/c1-21-4-6-22(7-5-21)25(23,24)10-2-3-11-12(8-10)14(20-15(17)18)19-9-13(11)16/h2-3,8-9H,4-7H2,1H3,(H4,17,18,19,20)
InChIKeyLBCZLHDJYLATSU-UHFFFAOYSA-N
MW382.88 g/mol
LogP0.73
Rot. Bonds3

About 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine

2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine (PubChem CID 16658355) has the molecular formula C15H19ClN6O2S and a molecular weight of 382.88 g/mol. Its IUPAC name is 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine
PubChem CID16658355
Molecular FormulaC15H19ClN6O2S
Molecular Weight382.88 g/mol
Exact Mass382.10
IUPAC Name2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CC1
InChIInChI=1S/C15H19ClN6O2S/c1-21-4-6-22(7-5-21)25(23,24)10-2-3-11-12(8-10)14(20-15(17)18)19-9-13(11)16/h2-3,8-9H,4-7H2,1H3,(H4,17,18,19,20)
InChIKeyLBCZLHDJYLATSU-UHFFFAOYSA-N
XLogP0.73
TPSA117.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine (CID 16658355) is 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine is CN1CCN(S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CC1.
What is the InChIKey of 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine?
The InChIKey is LBCZLHDJYLATSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN6O2S/c1-21-4-6-22(7-5-21)25(23,24)10-2-3-11-12(8-10)14(20-15(17)18)19-9-13(11)16/h2-3,8-9H,4-7H2,1H3,(H4,17,18,19,20).
What are the key properties of 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine?
2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine has a molecular weight of 382.88 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-(4-methylpiperazin-1-yl)sulfonylisoquinolin-1-yl]guanidine is sourced from PubChem (CID 16658355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).