4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide

C14H17N5O2S — CID 14416514

IUPAC4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C14H17N5O2S/c15-14(16)18-6-8-19(9-7-18)22(20,21)13-3-1-2-11-10-17-5-4-12(11)13/h1-5,10H,6-9H2,(H3,15,16)
InChIKeyYEPGOWBOQMXOGN-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.43
Rot. Bonds2

About 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide

4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide (PubChem CID 14416514) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
PubChem CID14416514
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C14H17N5O2S/c15-14(16)18-6-8-19(9-7-18)22(20,21)13-3-1-2-11-10-17-5-4-12(11)13/h1-5,10H,6-9H2,(H3,15,16)
InChIKeyYEPGOWBOQMXOGN-UHFFFAOYSA-N
XLogP0.43
TPSA103.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.43
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 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide?
The IUPAC name of 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide (CID 14416514) is 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide?
The canonical SMILES for 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide?
The InChIKey is YEPGOWBOQMXOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c15-14(16)18-6-8-19(9-7-18)22(20,21)13-3-1-2-11-10-17-5-4-12(11)13/h1-5,10H,6-9H2,(H3,15,16).
What are the key properties of 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide?
4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide has a molecular weight of 319.39 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isoquinolin-5-ylsulfonylpiperazine-1-carboximidamide is sourced from PubChem (CID 14416514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).