2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline

C27H28Cl3N7O4S2 — CID 160689624

IUPAC2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12.O=S(=O)(c1ccc2c(Cl)cnc(Cl)c2c1)N1CCCC1
InChIInChI=1S/C14H16ClN5O2S.C13H12Cl2N2O2S/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;14-12-8-16-13(15)11-7-9(3-4-10(11)12)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19);3-4,7-8H,1-2,5-6H2
InChIKeyRPFUZUVDYQPEFV-UHFFFAOYSA-N
MW685.06 g/mol
LogP4.90
Rot. Bonds5

About 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline

2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline (PubChem CID 160689624) has the molecular formula C27H28Cl3N7O4S2 and a molecular weight of 685.06 g/mol. Its IUPAC name is 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline.

Molecular Properties

Compound Name2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline
PubChem CID160689624
Molecular FormulaC27H28Cl3N7O4S2
Molecular Weight685.06 g/mol
Exact Mass683.07
IUPAC Name2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12.O=S(=O)(c1ccc2c(Cl)cnc(Cl)c2c1)N1CCCC1
InChIInChI=1S/C14H16ClN5O2S.C13H12Cl2N2O2S/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;14-12-8-16-13(15)11-7-9(3-4-10(11)12)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19);3-4,7-8H,1-2,5-6H2
InChIKeyRPFUZUVDYQPEFV-UHFFFAOYSA-N
XLogP4.90
TPSA164.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.06
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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]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
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-[[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
1-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-N-methyl-N-propylcyclopentane-1-carboxamide
CID 59106441
tert-butyl (2S)-1-(1,4-dichloroisoquinolin-7-yl)sulfonylpyrrolidine-2-carboxylate
CID 16658180
1-[(5,6-dichloro-3-pyridinyl)sulfonyl]azepane
CID 4730925
2-chloro-5-pyrrolidin-1-ylsulfonylaniline
CID 2963514
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
2-(2-chloro-4-piperidin-1-ylsulfonylphenoxy)acetamide
CID 4667285
2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-3-ylmethyl)amino]acetic acid
CID 18698232
4-[(1,4-dichloroisoquinolin-7-yl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 90786256

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline?
The IUPAC name of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline (CID 160689624) is 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline.
What is the SMILES notation for 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline?
The canonical SMILES for 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12.O=S(=O)(c1ccc2c(Cl)cnc(Cl)c2c1)N1CCCC1.
What is the InChIKey of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline?
The InChIKey is RPFUZUVDYQPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2S.C13H12Cl2N2O2S/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;14-12-8-16-13(15)11-7-9(3-4-10(11)12)20(18,19)17-5-1-2-6-17/h3-4,7-8H,1-2,5-6H2,(H4,16,17,18,19);3-4,7-8H,1-2,5-6H2.
What are the key properties of 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline?
2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline has a molecular weight of 685.06 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-7-pyrrolidin-1-ylsulfonylisoquinolin-1-yl)guanidine;1,4-dichloro-7-pyrrolidin-1-ylsulfonylisoquinoline is sourced from PubChem (CID 160689624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).