methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate

C15H19N3O4S — CID 120583450

IUPACmethyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(S(=O)(=O)NCCCCN)cccc12
InChIInChI=1S/C15H19N3O4S/c1-22-15(19)14-12-5-4-6-13(11(12)7-10-17-14)23(20,21)18-9-3-2-8-16/h4-7,10,18H,2-3,8-9,16H2,1H3
InChIKeyMALQPGXJYJWTOR-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.04
Rot. Bonds7

About methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate

methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate (PubChem CID 120583450) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate
PubChem CID120583450
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Namemethyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate
SMILESCOC(=O)c1nccc2c(S(=O)(=O)NCCCCN)cccc12
InChIInChI=1S/C15H19N3O4S/c1-22-15(19)14-12-5-4-6-13(11(12)7-10-17-14)23(20,21)18-9-3-2-8-16/h4-7,10,18H,2-3,8-9,16H2,1H3
InChIKeyMALQPGXJYJWTOR-UHFFFAOYSA-N
XLogP1.04
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[2-(methylamino)propylsulfamoyl]isoquinoline-1-carboxylate;hydrochloride
CID 120825306
methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
methyl 3-(4-aminobutylsulfamoyl)-2-methylbenzoate
CID 120583645
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
N-(6-aminohexyl)naphthalene-1-sulfonamide;hydron;chloride
CID 50987005
methyl 3-(3-aminopropylsulfamoyl)-2-methylbenzoate
CID 119962127
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
N-(4-aminobutyl)-4-ethoxynaphthalene-1-sulfonamide
CID 120583247
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 142573981
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
N-(4-aminobutyl)-4-chloronaphthalene-1-sulfonamide
CID 120583360
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate?
The IUPAC name of methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate (CID 120583450) is methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate?
The canonical SMILES for methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate is COC(=O)c1nccc2c(S(=O)(=O)NCCCCN)cccc12.
What is the InChIKey of methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate?
The InChIKey is MALQPGXJYJWTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-22-15(19)14-12-5-4-6-13(11(12)7-10-17-14)23(20,21)18-9-3-2-8-16/h4-7,10,18H,2-3,8-9,16H2,1H3.
What are the key properties of methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate?
methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-aminobutylsulfamoyl)isoquinoline-1-carboxylate is sourced from PubChem (CID 120583450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).