1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide

C24H25ClN4O3S — CID 18467566

IUPAC1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1cccc2c1nc(C)n2Cc1ncc2ccccc2c1Cl
InChIInChI=1S/C24H25ClN4O3S/c1-3-4-7-13-33(31,32)28-24(30)19-11-8-12-21-23(19)27-16(2)29(21)15-20-22(25)18-10-6-5-9-17(18)14-26-20/h5-6,8-12,14H,3-4,7,13,15H2,1-2H3,(H,28,30)
InChIKeyACIPMHMNTYXXRC-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.84
Rot. Bonds8

About 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide

1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide (PubChem CID 18467566) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide
PubChem CID18467566
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide
SMILESCCCCCS(=O)(=O)NC(=O)c1cccc2c1nc(C)n2Cc1ncc2ccccc2c1Cl
InChIInChI=1S/C24H25ClN4O3S/c1-3-4-7-13-33(31,32)28-24(30)19-11-8-12-21-23(19)27-16(2)29(21)15-20-22(25)18-10-6-5-9-17(18)14-26-20/h5-6,8-12,14H,3-4,7,13,15H2,1-2H3,(H,28,30)
InChIKeyACIPMHMNTYXXRC-UHFFFAOYSA-N
XLogP4.84
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butylsulfonylquinoline-8-carboxamide
CID 102587475
2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 163791443
N-butylsulfonylisoquinoline-1-carboxamide
CID 75371415
3-[(2,3-dichlorophenyl)methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388564
4-chloro-3-octylisoquinoline
CID 135041207
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline
CID 174362425
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
2-[3-chloro-4-[[2-ethyl-4-methyl-6-(pentylsulfonylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 25004772
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543398
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934
1-(4-methoxybutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115543377

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide?
The IUPAC name of 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide (CID 18467566) is 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide?
The canonical SMILES for 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide is CCCCCS(=O)(=O)NC(=O)c1cccc2c1nc(C)n2Cc1ncc2ccccc2c1Cl.
What is the InChIKey of 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide?
The InChIKey is ACIPMHMNTYXXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-3-4-7-13-33(31,32)28-24(30)19-11-8-12-21-23(19)27-16(2)29(21)15-20-22(25)18-10-6-5-9-17(18)14-26-20/h5-6,8-12,14H,3-4,7,13,15H2,1-2H3,(H,28,30).
What are the key properties of 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide?
1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide is sourced from PubChem (CID 18467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).