2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine

C14H16ClN5O2S — CID 16658354

IUPAC2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C14H16ClN5O2S/c15-12-8-18-13(19-14(16)17)11-7-9(3-4-10(11)12)23(21,22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19)
InChIKeyLHTGLTHSUUMJCE-UHFFFAOYSA-N
MW353.84 g/mol
LogP1.58
Rot. Bonds3

About 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine

2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine (PubChem CID 16658354) has the molecular formula C14H16ClN5O2S and a molecular weight of 353.84 g/mol. Its IUPAC name is 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine.

Molecular Properties

Compound Name2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine
PubChem CID16658354
Molecular FormulaC14H16ClN5O2S
Molecular Weight353.84 g/mol
Exact Mass353.07
IUPAC Name2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12
InChIInChI=1S/C14H16ClN5O2S/c15-12-8-18-13(19-14(16)17)11-7-9(3-4-10(11)12)23(21,22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19)
InChIKeyLHTGLTHSUUMJCE-UHFFFAOYSA-N
XLogP1.58
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.84
LogP ≤ 51.58
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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Related Compounds

Substituted glycine deriv. 28
CID 9822928
1-({4-Chloro-1-[(Diaminomethylidene)amino]isoquinolin-7-Yl}sulfonyl)-D-Proline
CID 9843775
Substituted glycine deriv. 27
CID 9930716
2-[4-Chloro-7-({1-[(4-methylpiperazin-1-yl)carbonyl]cyclopentyl}sulfamoyl)isoquinolin-1-yl]guanidine
CID 9935474
2-(((4-Chloro-1-guanidino-7-isoquinolinyl)sulfonyl)amino)isobutyric acid
CID 9952109
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Substituted glycine deriv. 24
CID 16657882
Substituted glycine deriv. 25
CID 16657950
Cyclic deriv. 34
CID 16658181
Cyclic deriv. 36
CID 16658245
(2R)-1-({4-chloro-1-guanidino-7-isoquinolinyl}sulphonyl)-2-pyrrolidinecarboxamide
CID 16658246

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine?
The IUPAC name of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine (CID 16658354) is 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine.
What is the SMILES notation for 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine?
The canonical SMILES for 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12.
What is the InChIKey of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine?
The InChIKey is LHTGLTHSUUMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S/c15-12-8-18-13(19-14(16)17)11-7-9(3-4-10(11)12)23(21,22)20-5-1-2-6-20/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19).
What are the key properties of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine?
2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine has a molecular weight of 353.84 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine is sourced from PubChem (CID 16658354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).