3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline

C23H27N5O4S2 — CID 174362425

IUPAC3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline
SMILESCCCCCS(=O)(=O)NN(c1ccc2nc(C)n(Cc3cc4ccccc4cn3)c2c1)S(=O)O
InChIInChI=1S/C23H27N5O4S2/c1-3-4-7-12-34(31,32)26-28(33(29)30)21-10-11-22-23(14-21)27(17(2)25-22)16-20-13-18-8-5-6-9-19(18)15-24-20/h5-6,8-11,13-15,26H,3-4,7,12,16H2,1-2H3,(H,29,30)
InChIKeyVLQJNJCLNWBPID-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.91
Rot. Bonds10

About 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline

3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline (PubChem CID 174362425) has the molecular formula C23H27N5O4S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline
PubChem CID174362425
Molecular FormulaC23H27N5O4S2
Molecular Weight501.63 g/mol
Exact Mass501.15
IUPAC Name3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline
SMILESCCCCCS(=O)(=O)NN(c1ccc2nc(C)n(Cc3cc4ccccc4cn3)c2c1)S(=O)O
InChIInChI=1S/C23H27N5O4S2/c1-3-4-7-12-34(31,32)26-28(33(29)30)21-10-11-22-23(14-21)27(17(2)25-22)16-20-13-18-8-5-6-9-19(18)15-24-20/h5-6,8-11,13-15,26H,3-4,7,12,16H2,1-2H3,(H,29,30)
InChIKeyVLQJNJCLNWBPID-UHFFFAOYSA-N
XLogP3.91
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[[2-methyl-6-(sulfonylamino)benzimidazol-1-yl]methyl]isoquinoline
CID 174362427
2-methyl-3-[(1-methylnaphthalen-2-yl)methyl]-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 163791443
1-[(4-chloroisoquinolin-3-yl)methyl]-2-methyl-N-pentylsulfonylbenzimidazole-4-carboxamide
CID 18467566
3-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467577
3-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-N-pentylsulfonylbenzimidazole-5-carboxamide
CID 18467618
3-[(2-chloro-4-phenylphenyl)methyl]-2-methylbenzimidazole-5-carboxamide;pentane-1-sulfonamide
CID 174361161
3-[(2-chloro-4-pentoxyphenyl)methyl]-2-methyl-N-(propylsulfamoyl)benzimidazole-5-carboxamide
CID 22508677
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-6-[pentyl(sulfinato)carbamoyl]benzimidazole
CID 70153579
5-(2-methylbenzo[f]benzimidazol-3-yl)pentan-2-one
CID 167583798
2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
3-[[2-chloro-4-[formyl-[(2-methylpropan-2-yl)oxy]amino]phenyl]methyl]-2-methyl-N-pentylsulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 87999620
3-[(2-chlorophenyl)methyl]-2-methyl-N-(3-trimethylsilylpropylsulfonyl)benzimidazole-5-carboxamide
CID 18680934

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline?
The IUPAC name of 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline (CID 174362425) is 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline.
What is the SMILES notation for 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline?
The canonical SMILES for 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline is CCCCCS(=O)(=O)NN(c1ccc2nc(C)n(Cc3cc4ccccc4cn3)c2c1)S(=O)O.
What is the InChIKey of 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline?
The InChIKey is VLQJNJCLNWBPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S2/c1-3-4-7-12-34(31,32)26-28(33(29)30)21-10-11-22-23(14-21)27(17(2)25-22)16-20-13-18-8-5-6-9-19(18)15-24-20/h5-6,8-11,13-15,26H,3-4,7,12,16H2,1-2H3,(H,29,30).
What are the key properties of 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline?
3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline has a molecular weight of 501.63 g/mol, XLogP of 3.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-6-[(pentylsulfonylamino)-sulfinoamino]benzimidazol-1-yl]methyl]isoquinoline is sourced from PubChem (CID 174362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).