methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate

C20H23N5O7S — CID 55667587

IUPACmethyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCCCn1c(Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H23N5O7S/c1-5-8-24-16-7-6-14(33(30,31)22(2)3)10-15(16)21-18(24)12-23-11-13(20(27)32-4)9-17(19(23)26)25(28)29/h6-7,9-11H,5,8,12H2,1-4H3
InChIKeyYFRZXIASNXPVGR-UHFFFAOYSA-N
MW477.50 g/mol
LogP1.60
Rot. Bonds8

About methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55667587) has the molecular formula C20H23N5O7S and a molecular weight of 477.50 g/mol. Its IUPAC name is methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55667587
Molecular FormulaC20H23N5O7S
Molecular Weight477.50 g/mol
Exact Mass477.13
IUPAC Namemethyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCCCn1c(Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H23N5O7S/c1-5-8-24-16-7-6-14(33(30,31)22(2)3)10-15(16)21-18(24)12-23-11-13(20(27)32-4)9-17(19(23)26)25(28)29/h6-7,9-11H,5,8,12H2,1-4H3
InChIKeyYFRZXIASNXPVGR-UHFFFAOYSA-N
XLogP1.60
TPSA146.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040
N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 43028604
2-[(1-tert-butyl-3-methyl-5-oxo-1,2,4-triazol-4-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 75450782
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
2-[(2-cyanophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39795045
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55667587) is methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate is CCCn1c(Cn2cc(C(=O)OC)cc([N+](=O)[O-])c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is YFRZXIASNXPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O7S/c1-5-8-24-16-7-6-14(33(30,31)22(2)3)10-15(16)21-18(24)12-23-11-13(20(27)32-4)9-17(19(23)26)25(28)29/h6-7,9-11H,5,8,12H2,1-4H3.
What are the key properties of methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55667587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).