2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

C18H24N6O4S — CID 46818040

IUPAC2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C18H24N6O4S/c1-6-9-22-16-8-7-14(29(27,28)21(4)5)10-15(16)19-17(22)11-23-13(3)18(24(25)26)12(2)20-23/h7-8,10H,6,9,11H2,1-5H3
InChIKeyLJDQCFHNGDMGMV-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.47
Rot. Bonds7

About 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (PubChem CID 46818040) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
PubChem CID46818040
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
SMILESCCCn1c(Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C18H24N6O4S/c1-6-9-22-16-8-7-14(29(27,28)21(4)5)10-15(16)19-17(22)11-23-13(3)18(24(25)26)12(2)20-23/h7-8,10H,6,9,11H2,1-5H3
InChIKeyLJDQCFHNGDMGMV-UHFFFAOYSA-N
XLogP2.47
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 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
methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667587
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
2-[[ethyl-[(2-methylphenyl)methyl]amino]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 52586748
N,N-dimethyl-2-[[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 34925412
N,N-dimethyl-2-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]-1-propylbenzimidazole-5-sulfonamide
CID 38846412
2-[(3,4-difluoroanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112799809
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
2-[(2-cyanophenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 39795045
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 29114372

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide (CID 46818040) is 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is CCCn1c(Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
The InChIKey is LJDQCFHNGDMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O4S/c1-6-9-22-16-8-7-14(29(27,28)21(4)5)10-15(16)19-17(22)11-23-13(3)18(24(25)26)12(2)20-23/h7-8,10H,6,9,11H2,1-5H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide?
2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide has a molecular weight of 420.50 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 46818040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).