N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide

C24H31N3O3S2 — CID 3948644

IUPACN,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1c(C)cc(C)cc1C)n2CC
InChIInChI=1S/C24H31N3O3S2/c1-7-26(8-2)32(29,30)19-10-11-21-20(14-19)25-24(27(21)9-3)31-15-22(28)23-17(5)12-16(4)13-18(23)6/h10-14H,7-9,15H2,1-6H3
InChIKeyDQDJPCVXYMLMGH-UHFFFAOYSA-N
MW473.66 g/mol
LogP4.99
Rot. Bonds9

About N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide

N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 3948644) has the molecular formula C24H31N3O3S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID3948644
Molecular FormulaC24H31N3O3S2
Molecular Weight473.66 g/mol
Exact Mass473.18
IUPAC NameN,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1c(C)cc(C)cc1C)n2CC
InChIInChI=1S/C24H31N3O3S2/c1-7-26(8-2)32(29,30)19-10-11-21-20(14-19)25-24(27(21)9-3)31-15-22(28)23-17(5)12-16(4)13-18(23)6/h10-14H,7-9,15H2,1-6H3
InChIKeyDQDJPCVXYMLMGH-UHFFFAOYSA-N
XLogP4.99
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
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-[(2R)-pentan-2-yl]acetamide
CID 26502134
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
N,N,1-triethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 17484467
N-benzyl-N-tert-butyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylacetamide
CID 16544116
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2-phenylphenyl)acetamide
CID 4663274
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
CID 42971502
N,N-diethyl-1-(oxolan-2-ylmethyl)-2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzimidazole-5-sulfonamide
CID 46098001
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 4676306
2-[2-(2-acetylphenoxy)ethylsulfanyl]-N,N,1-triethylbenzimidazole-5-sulfonamide
CID 16544139
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416

Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide (CID 3948644) is N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1c(C)cc(C)cc1C)n2CC.
What is the InChIKey of N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is DQDJPCVXYMLMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S2/c1-7-26(8-2)32(29,30)19-10-11-21-20(14-19)25-24(27(21)9-3)31-15-22(28)23-17(5)12-16(4)13-18(23)6/h10-14H,7-9,15H2,1-6H3.
What are the key properties of N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide?
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 473.66 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 3948644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).