2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine

C19H26ClN5O2S — CID 59106399

IUPAC2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
SMILESCCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C19H26ClN5O2S/c1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyHXMHMDKGTAUEOP-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.53
Rot. Bonds6

About 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine

2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine (PubChem CID 59106399) has the molecular formula C19H26ClN5O2S and a molecular weight of 423.97 g/mol. Its IUPAC name is 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine.

Molecular Properties

Compound Name2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
PubChem CID59106399
Molecular FormulaC19H26ClN5O2S
Molecular Weight423.97 g/mol
Exact Mass423.15
IUPAC Name2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine
SMILESCCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C19H26ClN5O2S/c1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyHXMHMDKGTAUEOP-UHFFFAOYSA-N
XLogP3.53
TPSA114.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.53
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

1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-propylamino]cyclopentane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclopentyl)-N-propylisoquinoline-7-sulfonamide
CID 162063663
2-[4-chloro-7-(diethylsulfamoyl)isoquinolin-1-yl]guanidine
CID 54344054
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
CID 59106441
2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 59106452
ethyl 1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[2-(oxan-2-yloxy)ethyl]amino]cyclopentane-1-carboxylate
CID 18698267
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
CID 157271652
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]cyclohexane-1-carboxylic acid;2-[4-chloro-7-[(1-methylcyclohexyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-(1-methylcyclohexyl)isoquinoline-7-sulfonamide
CID 160739197
2-[4-chloro-7-[[1-(dihydroxymethyl)cyclobutyl]sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[(1-methylcyclobutyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 54399587
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(cyclohexylmethyl)amino]acetic acid
CID 18698405
(2S)-2-[benzyl-[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]propanoic acid
CID 16657950
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 59106431
butyl 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetate
CID 70137886

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
The IUPAC name of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine (CID 59106399) is 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine.
What is the SMILES notation for 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
The canonical SMILES for 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine is CCCN(C1(C)CCCC1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
The InChIKey is HXMHMDKGTAUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2S/c1-3-10-25(19(2)8-4-5-9-19)28(26,27)13-6-7-14-15(11-13)17(24-18(21)22)23-12-16(14)20/h6-7,11-12H,3-5,8-10H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine?
2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine has a molecular weight of 423.97 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[(1-methylcyclopentyl)-propylsulfamoyl]isoquinolin-1-yl]guanidine is sourced from PubChem (CID 59106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).