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

C31H36Cl3N7O6S2 — CID 157271652

IUPAC2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12.O=S(=O)(NC1(CO)CCCC1)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C16H20ClN5O3S.C15H16Cl2N2O3S/c17-13-8-20-14(21-15(18)19)12-7-10(3-4-11(12)13)26(24,25)22-16(9-23)5-1-2-6-16;16-13-8-18-14(17)12-7-10(3-4-11(12)13)23(21,22)19-15(9-20)5-1-2-6-15/h3-4,7-8,22-23H,1-2,5-6,9H2,(H4,18,19,20,21);3-4,7-8,19-20H,1-2,5-6,9H2
InChIKeyAYPMSEDVOQEKQB-UHFFFAOYSA-N
MW773.17 g/mol
LogP4.50
Rot. Bonds9

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

2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide (PubChem CID 157271652) has the molecular formula C31H36Cl3N7O6S2 and a molecular weight of 773.17 g/mol. Its IUPAC name is 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide.

Molecular Properties

Compound Name2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
PubChem CID157271652
Molecular FormulaC31H36Cl3N7O6S2
Molecular Weight773.17 g/mol
Exact Mass771.12
IUPAC Name2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide
SMILESNC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12.O=S(=O)(NC1(CO)CCCC1)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C16H20ClN5O3S.C15H16Cl2N2O3S/c17-13-8-20-14(21-15(18)19)12-7-10(3-4-11(12)13)26(24,25)22-16(9-23)5-1-2-6-16;16-13-8-18-14(17)12-7-10(3-4-11(12)13)23(21,22)19-15(9-20)5-1-2-6-15/h3-4,7-8,22-23H,1-2,5-6,9H2,(H4,18,19,20,21);3-4,7-8,19-20H,1-2,5-6,9H2
InChIKeyAYPMSEDVOQEKQB-UHFFFAOYSA-N
XLogP4.50
TPSA222.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.17
LogP ≤ 54.50
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide?
The IUPAC name of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide (CID 157271652) is 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide.
What is the SMILES notation for 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide?
The canonical SMILES for 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide is NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)NC3(CO)CCCC3)cc12.O=S(=O)(NC1(CO)CCCC1)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide?
The InChIKey is AYPMSEDVOQEKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S.C15H16Cl2N2O3S/c17-13-8-20-14(21-15(18)19)12-7-10(3-4-11(12)13)26(24,25)22-16(9-23)5-1-2-6-16;16-13-8-18-14(17)12-7-10(3-4-11(12)13)23(21,22)19-15(9-20)5-1-2-6-15/h3-4,7-8,22-23H,1-2,5-6,9H2,(H4,18,19,20,21);3-4,7-8,19-20H,1-2,5-6,9H2.
What are the key properties of 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide?
2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide has a molecular weight of 773.17 g/mol, XLogP of 4.50, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-7-[[1-(hydroxymethyl)cyclopentyl]sulfamoyl]isoquinolin-1-yl]guanidine;1,4-dichloro-N-[1-(hydroxymethyl)cyclopentyl]isoquinoline-7-sulfonamide is sourced from PubChem (CID 157271652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).