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

C14H16ClN5O3S — CID 16658679

IUPAC2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C14H16ClN5O3S/c15-12-8-18-13(19-14(16)17)11-7-9(1-2-10(11)12)24(21,22)20-3-5-23-6-4-20/h1-2,7-8H,3-6H2,(H4,16,17,18,19)
InChIKeyWHNODKWPFVCUOC-UHFFFAOYSA-N
MW369.83 g/mol
LogP0.81
Rot. Bonds3

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

2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine (PubChem CID 16658679) has the molecular formula C14H16ClN5O3S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine.

Molecular Properties

Compound Name2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine
PubChem CID16658679
Molecular FormulaC14H16ClN5O3S
Molecular Weight369.83 g/mol
Exact Mass369.07
IUPAC Name2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIInChI=1S/C14H16ClN5O3S/c15-12-8-18-13(19-14(16)17)11-7-9(1-2-10(11)12)24(21,22)20-3-5-23-6-4-20/h1-2,7-8H,3-6H2,(H4,16,17,18,19)
InChIKeyWHNODKWPFVCUOC-UHFFFAOYSA-N
XLogP0.81
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 50.81
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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Related Compounds

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
2-(4-Chloro-7-{[1-(morpholin-4-ylcarbonyl)cyclopentyl]sulfamoyl}isoquinolin-1-yl)guanidine
CID 9956843
Substituted glycine deriv. 22
CID 16657876
Substituted glycine deriv. 23
CID 16657879
Substituted glycine deriv. 25
CID 16657950
Substituted glycine deriv. 30
CID 16658031
Substituted glycine deriv. 31
CID 16658108
Cyclic deriv. 35
CID 16658183
Cyclic deriv. 36
CID 16658245
(2R)-1-({4-chloro-1-guanidino-7-isoquinolinyl}sulphonyl)-2-pyrrolidinecarboxamide
CID 16658246
Cycloleucine deriv. 40
CID 16658250

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine?
The IUPAC name of 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine (CID 16658679) is 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine.
What is the SMILES notation for 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine?
The canonical SMILES for 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc12.
What is the InChIKey of 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine?
The InChIKey is WHNODKWPFVCUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3S/c15-12-8-18-13(19-14(16)17)11-7-9(1-2-10(11)12)24(21,22)20-3-5-23-6-4-20/h1-2,7-8H,3-6H2,(H4,16,17,18,19).
What are the key properties of 2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine?
2-(4-chloro-7-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine has a molecular weight of 369.83 g/mol, XLogP of 0.81, 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-morpholin-4-ylsulfonylisoquinolin-1-yl)guanidine is sourced from PubChem (CID 16658679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).