[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

C20H26N6O6S — CID 43028604

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCCn1c(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H26N6O6S/c1-6-9-24-17-8-7-15(33(30,31)23(4)5)10-16(17)21-18(24)12-32-19(27)11-25-14(3)20(26(28)29)13(2)22-25/h7-8,10H,6,9,11-12H2,1-5H3
InChIKeyVFXLBSAZPVCGJI-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.16
Rot. Bonds9

About [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (PubChem CID 43028604) has the molecular formula C20H26N6O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
PubChem CID43028604
Molecular FormulaC20H26N6O6S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
SMILESCCCn1c(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C20H26N6O6S/c1-6-9-24-17-8-7-15(33(30,31)23(4)5)10-16(17)21-18(24)12-32-19(27)11-25-14(3)20(26(28)29)13(2)22-25/h7-8,10H,6,9,11-12H2,1-5H3
InChIKeyVFXLBSAZPVCGJI-UHFFFAOYSA-N
XLogP2.16
TPSA142.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.16
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

2-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 46818040
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
CID 27005148
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3-quinolin-2-ylpropanoate
CID 30025215
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401627
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 55536998
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate (CID 43028604) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is CCCn1c(COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
The InChIKey is VFXLBSAZPVCGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O6S/c1-6-9-24-17-8-7-15(33(30,31)23(4)5)10-16(17)21-18(24)12-32-19(27)11-25-14(3)20(26(28)29)13(2)22-25/h7-8,10H,6,9,11-12H2,1-5H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate has a molecular weight of 478.53 g/mol, XLogP of 2.16, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate is sourced from PubChem (CID 43028604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).