N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide

C20H21N3O3S — CID 47084317

IUPACN-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide
SMILESCCCCNS(=O)(=O)c1cccc(NC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C20H21N3O3S/c1-2-3-12-22-27(25,26)17-9-6-8-16(14-17)23-20(24)19-18-10-5-4-7-15(18)11-13-21-19/h4-11,13-14,22H,2-3,12H2,1H3,(H,23,24)
InChIKeyGSADKBXUGYQIQS-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.57
Rot. Bonds7

About N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide

N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide (PubChem CID 47084317) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide
PubChem CID47084317
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC NameN-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide
SMILESCCCCNS(=O)(=O)c1cccc(NC(=O)c2nccc3ccccc23)c1
InChIInChI=1S/C20H21N3O3S/c1-2-3-12-22-27(25,26)17-9-6-8-16(14-17)23-20(24)19-18-10-5-4-7-15(18)11-13-21-19/h4-11,13-14,22H,2-3,12H2,1H3,(H,23,24)
InChIKeyGSADKBXUGYQIQS-UHFFFAOYSA-N
XLogP3.57
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(butylsulfamoyl)phenyl]-2-cyclopropylquinoline-4-carboxamide
CID 35618286
N-[3-(butylsulfamoyl)phenyl]-3-chloro-4,5-dimethoxybenzamide
CID 27992662
N-[3-(butylsulfamoyl)phenyl]-3-(ethylsulfonylamino)benzamide
CID 24672448
N-[3-(butylsulfamoyl)phenyl]-4-ethoxy-3-methoxybenzamide
CID 26698637
4-(2-amino-2-oxoethoxy)-N-[3-(butylsulfamoyl)phenyl]-3,5-dimethoxybenzamide
CID 24512899
N-[3-(butylsulfamoyl)phenyl]-2-diethoxyphosphorylacetamide
CID 3854038
N-[3-(butylsulfamoyl)phenyl]-2-(2-methyl-1H-indol-3-yl)-2-oxoacetamide
CID 39058628
N-[3-(butylsulfamoyl)phenyl]-3-chlorocyclobutane-1-carboxamide
CID 126830291
N-[3-(butylsulfamoyl)phenyl]-2-(3,5-dimethylphenoxy)acetamide
CID 8510926
N-[3-(butylsulfamoyl)phenyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 24612056
N-[3-(butylsulfamoyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 35744205
2-(4-bromophenoxy)-N-[3-(butylsulfamoyl)phenyl]acetamide
CID 17482935

Frequently Asked Questions

What is the IUPAC name of N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide (CID 47084317) is N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide is CCCCNS(=O)(=O)c1cccc(NC(=O)c2nccc3ccccc23)c1.
What is the InChIKey of N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide?
The InChIKey is GSADKBXUGYQIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-2-3-12-22-27(25,26)17-9-6-8-16(14-17)23-20(24)19-18-10-5-4-7-15(18)11-13-21-19/h4-11,13-14,22H,2-3,12H2,1H3,(H,23,24).
What are the key properties of N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide?
N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butylsulfamoyl)phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 47084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).