1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide

C21H33N7O2S2 — CID 43034772

IUPAC1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CSc2nnnn2CC(C)C)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C21H33N7O2S2/c1-6-9-12-27-19-11-10-17(32(29,30)26(7-2)8-3)13-18(19)22-20(27)15-31-21-23-24-25-28(21)14-16(4)5/h10-11,13,16H,6-9,12,14-15H2,1-5H3
InChIKeyAJDQUHQDRAHOCH-UHFFFAOYSA-N
MW479.68 g/mol
LogP3.80
Rot. Bonds12

About 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide

1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide (PubChem CID 43034772) has the molecular formula C21H33N7O2S2 and a molecular weight of 479.68 g/mol. Its IUPAC name is 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
PubChem CID43034772
Molecular FormulaC21H33N7O2S2
Molecular Weight479.68 g/mol
Exact Mass479.21
IUPAC Name1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
SMILESCCCCn1c(CSc2nnnn2CC(C)C)nc2cc(S(=O)(=O)N(CC)CC)ccc21
InChIInChI=1S/C21H33N7O2S2/c1-6-9-12-27-19-11-10-17(32(29,30)26(7-2)8-3)13-18(19)22-20(27)15-31-21-23-24-25-28(21)14-16(4)5/h10-11,13,16H,6-9,12,14-15H2,1-5H3
InChIKeyAJDQUHQDRAHOCH-UHFFFAOYSA-N
XLogP3.80
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanylacetamide
CID 29180122
2-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-(2-methylpropylcarbamoyl)acetamide
CID 24658023
1-butyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 7494203
1-butyl-2-[3-(2,5-dioxoimidazolidin-1-yl)propylsulfanyl]-N,N-diethylbenzimidazole-5-sulfonamide
CID 55998031
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
N-[(2S)-butan-2-yl]-3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]propanamide
CID 34674284
N,N-dimethyl-1-propyl-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 30010142
N,N-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-propylbenzimidazole-5-sulfonamide
CID 29114607
1-butyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 7494246
3-[5-(diethylsulfamoyl)-1-propylbenzimidazol-2-yl]-N-(6-methylheptan-2-yl)propanamide
CID 43005366
1-butyl-N,N-dimethyl-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]benzimidazole-5-sulfonamide
CID 42947957
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide (CID 43034772) is 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide is CCCCn1c(CSc2nnnn2CC(C)C)nc2cc(S(=O)(=O)N(CC)CC)ccc21.
What is the InChIKey of 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide?
The InChIKey is AJDQUHQDRAHOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2S2/c1-6-9-12-27-19-11-10-17(32(29,30)26(7-2)8-3)13-18(19)22-20(27)15-31-21-23-24-25-28(21)14-16(4)5/h10-11,13,16H,6-9,12,14-15H2,1-5H3.
What are the key properties of 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide?
1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide has a molecular weight of 479.68 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-diethyl-2-[[1-(2-methylpropyl)tetrazol-5-yl]sulfanylmethyl]benzimidazole-5-sulfonamide is sourced from PubChem (CID 43034772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).