1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine

C16H13ClN4O2S — CID 70074759

IUPAC1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine
SMILESNC(=NCl)Nc1cncc2cc(S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C16H13ClN4O2S/c17-21-16(18)20-15-10-19-9-11-8-13(6-7-14(11)15)24(22,23)12-4-2-1-3-5-12/h1-10H,(H3,18,20,21)
InChIKeyFLTLWGTZXUPRNO-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.95
Rot. Bonds3

About 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine

1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine (PubChem CID 70074759) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine.

Molecular Properties

Compound Name1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine
PubChem CID70074759
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine
SMILESNC(=NCl)Nc1cncc2cc(S(=O)(=O)c3ccccc3)ccc12
InChIInChI=1S/C16H13ClN4O2S/c17-21-16(18)20-15-10-19-9-11-8-13(6-7-14(11)15)24(22,23)12-4-2-1-3-5-12/h1-10H,(H3,18,20,21)
InChIKeyFLTLWGTZXUPRNO-UHFFFAOYSA-N
XLogP2.95
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine?
The IUPAC name of 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine (CID 70074759) is 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine.
What is the SMILES notation for 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine?
The canonical SMILES for 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine is NC(=NCl)Nc1cncc2cc(S(=O)(=O)c3ccccc3)ccc12.
What is the InChIKey of 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine?
The InChIKey is FLTLWGTZXUPRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-21-16(18)20-15-10-19-9-11-8-13(6-7-14(11)15)24(22,23)12-4-2-1-3-5-12/h1-10H,(H3,18,20,21).
What are the key properties of 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine?
1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine has a molecular weight of 360.83 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(benzenesulfonyl)isoquinolin-4-yl]-2-chloroguanidine is sourced from PubChem (CID 70074759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).