N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide

C26H36N4O3S2 — CID 16544116

IUPACN-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(Cc1ccccc1)C(C)(C)C)n2CC
InChIInChI=1S/C26H36N4O3S2/c1-7-28(8-2)35(32,33)21-15-16-23-22(17-21)27-25(29(23)9-3)34-19-24(31)30(26(4,5)6)18-20-13-11-10-12-14-20/h10-17H,7-9,18-19H2,1-6H3
InChIKeyNDQSJSTVMZZGTG-UHFFFAOYSA-N
MW516.73 g/mol
LogP5.01
Rot. Bonds10

About N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide

N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide (PubChem CID 16544116) has the molecular formula C26H36N4O3S2 and a molecular weight of 516.73 g/mol. Its IUPAC name is N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
PubChem CID16544116
Molecular FormulaC26H36N4O3S2
Molecular Weight516.73 g/mol
Exact Mass516.22
IUPAC NameN-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(Cc1ccccc1)C(C)(C)C)n2CC
InChIInChI=1S/C26H36N4O3S2/c1-7-28(8-2)35(32,33)21-15-16-23-22(17-21)27-25(29(23)9-3)34-19-24(31)30(26(4,5)6)18-20-13-11-10-12-14-20/h10-17H,7-9,18-19H2,1-6H3
InChIKeyNDQSJSTVMZZGTG-UHFFFAOYSA-N
XLogP5.01
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 4663274
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
CID 16544139
N,N,1-triethyl-2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 16544112
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 4676306
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
2-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]sulfanyl-N-ethyl-N-phenylacetamide
CID 42374829
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide (CID 16544116) is N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)N(Cc1ccccc1)C(C)(C)C)n2CC.
What is the InChIKey of N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
The InChIKey is NDQSJSTVMZZGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S2/c1-7-28(8-2)35(32,33)21-15-16-23-22(17-21)27-25(29(23)9-3)34-19-24(31)30(26(4,5)6)18-20-13-11-10-12-14-20/h10-17H,7-9,18-19H2,1-6H3.
What are the key properties of N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide?
N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide has a molecular weight of 516.73 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 16544116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).