[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate

C21H24N4O6S2 — CID 27005148

IUPAC[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
SMILESCCCn1c(COC(=O)c2cc(SC)ccc2[N+](=O)[O-])nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H24N4O6S2/c1-5-10-24-19-9-7-15(33(29,30)23(2)3)12-17(19)22-20(24)13-31-21(26)16-11-14(32-4)6-8-18(16)25(27)28/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyBUUVCCAZGHPPLK-UHFFFAOYSA-N
MW492.58 g/mol
LogP3.68
Rot. Bonds9

About [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate

[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate (PubChem CID 27005148) has the molecular formula C21H24N4O6S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate.

Molecular Properties

Compound Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
PubChem CID27005148
Molecular FormulaC21H24N4O6S2
Molecular Weight492.58 g/mol
Exact Mass492.11
IUPAC Name[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate
SMILESCCCn1c(COC(=O)c2cc(SC)ccc2[N+](=O)[O-])nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H24N4O6S2/c1-5-10-24-19-9-7-15(33(29,30)23(2)3)12-17(19)22-20(24)13-31-21(26)16-11-14(32-4)6-8-18(16)25(27)28/h6-9,11-12H,5,10,13H2,1-4H3
InChIKeyBUUVCCAZGHPPLK-UHFFFAOYSA-N
XLogP3.68
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2,5-dichlorobenzoate
CID 46814003
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl naphthalene-1-carboxylate
CID 46814027
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-chloropyridine-4-carboxylate
CID 46660278
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylthiophene-2-carboxylate
CID 46813798
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46814002
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43028697
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693573
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 43028604
methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667587
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401627
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 46814470
2-[(2-acetylphenoxy)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 112819009

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate?
The IUPAC name of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate (CID 27005148) is [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate.
What is the SMILES notation for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate?
The canonical SMILES for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate is CCCn1c(COC(=O)c2cc(SC)ccc2[N+](=O)[O-])nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate?
The InChIKey is BUUVCCAZGHPPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S2/c1-5-10-24-19-9-7-15(33(29,30)23(2)3)12-17(19)22-20(24)13-31-21(26)16-11-14(32-4)6-8-18(16)25(27)28/h6-9,11-12H,5,10,13H2,1-4H3.
What are the key properties of [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate?
[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate has a molecular weight of 492.58 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl 5-methylsulfanyl-2-nitrobenzoate is sourced from PubChem (CID 27005148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).