2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide

C35H34Cl3N9O4S2 — CID 91324249

IUPAC2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide
SMILESCCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C18H19ClN6O2S.C17H15Cl2N3O2S/c1-2-25(11-12-5-3-4-8-22-12)28(26,27)13-6-7-14-15(9-13)17(24-18(20)21)23-10-16(14)19;1-2-22(11-12-5-3-4-8-20-12)25(23,24)13-6-7-14-15(9-13)17(19)21-10-16(14)18/h3-10H,2,11H2,1H3,(H4,20,21,23,24);3-10H,2,11H2,1H3
InChIKeyNQULVXBGMXOLDD-UHFFFAOYSA-N
MW815.21 g/mol
LogP6.55
Rot. Bonds11

About 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide

2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide (PubChem CID 91324249) has the molecular formula C35H34Cl3N9O4S2 and a molecular weight of 815.21 g/mol. Its IUPAC name is 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide
PubChem CID91324249
Molecular FormulaC35H34Cl3N9O4S2
Molecular Weight815.21 g/mol
Exact Mass813.12
IUPAC Name2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide
SMILESCCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIInChI=1S/C18H19ClN6O2S.C17H15Cl2N3O2S/c1-2-25(11-12-5-3-4-8-22-12)28(26,27)13-6-7-14-15(9-13)17(24-18(20)21)23-10-16(14)19;1-2-22(11-12-5-3-4-8-20-12)25(23,24)13-6-7-14-15(9-13)17(19)21-10-16(14)18/h3-10H,2,11H2,1H3,(H4,20,21,23,24);3-10H,2,11H2,1H3
InChIKeyNQULVXBGMXOLDD-UHFFFAOYSA-N
XLogP6.55
TPSA190.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.21
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-7-(4-methylpiperazin-1-ylsulfonyl)isoquinolin-1-YL)guanidine
CID 16658355
2-(5-Chloro-2-fluorophenyl)-4-[5-(3-piperazin-1-ylsulfonylphenyl)-3-pyridinyl]-1,8-naphthyridine
CID 71008380
N-[4-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-3-fluoro-2-pyridinyl]-5-chloro-2-methylpyridine-3-sulfonamide
CID 170078758
Tosylamido-5-chloropyridine
CID 139044924
N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-2-pyridinyl]isoquinoline-5-sulfonamide
CID 15678679
N-((4-chloro-1-guanidino-7-isoquinolinyl)sulphonyl]-N-(2-pyridylmethyl)glycine dihydrochloride
CID 18698348
2-[[4-Chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonyl-(pyridin-2-ylmethyl)amino]acetic acid
CID 18698349
N-[(4-chloro-1guanidino-7-isoquinolinyl)sulphonyl]-N-(2-pyridylmethyl)glycine t-butyl ester
CID 18698446
2-(4-Chloro-7-piperidin-1-ylsulfonylisoquinolin-1-yl)guanidine
CID 20663965
2-[4-chloro-7-[2,2-dihydroxyethyl(pyridin-4-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;2-[4-chloro-7-[ethyl(pyridin-4-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-4-ylmethyl)isoquinoline-7-sulfonamide
CID 53765405
2-[4-Chloro-7-[ethyl(pyridin-4-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine
CID 53765407
1,4-dichloro-N-ethylisoquinoline-7-sulfonamide;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide
CID 53807245

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide?
The IUPAC name of 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide (CID 91324249) is 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide is CCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(Cl)c2c1.CCN(Cc1ccccn1)S(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1.
What is the InChIKey of 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide?
The InChIKey is NQULVXBGMXOLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2S.C17H15Cl2N3O2S/c1-2-25(11-12-5-3-4-8-22-12)28(26,27)13-6-7-14-15(9-13)17(24-18(20)21)23-10-16(14)19;1-2-22(11-12-5-3-4-8-20-12)25(23,24)13-6-7-14-15(9-13)17(19)21-10-16(14)18/h3-10H,2,11H2,1H3,(H4,20,21,23,24);3-10H,2,11H2,1H3.
What are the key properties of 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide?
2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide has a molecular weight of 815.21 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[ethyl(pyridin-2-ylmethyl)sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-ethyl-N-(pyridin-2-ylmethyl)isoquinoline-7-sulfonamide is sourced from PubChem (CID 91324249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).