1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide

C23H30N4O3S — CID 50823949

IUPAC1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(CN(C)S(=O)(=O)c2cc(C)c(C)cc2C)nc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C23H30N4O3S/c1-8-27-20-10-9-18(23(28)25(5)6)13-19(20)24-22(27)14-26(7)31(29,30)21-12-16(3)15(2)11-17(21)4/h9-13H,8,14H2,1-7H3
InChIKeyZUEMCUNCWGEOIE-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.50
Rot. Bonds6

About 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide

1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide (PubChem CID 50823949) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
PubChem CID50823949
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
SMILESCCn1c(CN(C)S(=O)(=O)c2cc(C)c(C)cc2C)nc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C23H30N4O3S/c1-8-27-20-10-9-18(23(28)25(5)6)13-19(20)24-22(27)14-26(7)31(29,30)21-12-16(3)15(2)11-17(21)4/h9-13H,8,14H2,1-7H3
InChIKeyZUEMCUNCWGEOIE-UHFFFAOYSA-N
XLogP3.50
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide (CID 50823949) is 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide is CCn1c(CN(C)S(=O)(=O)c2cc(C)c(C)cc2C)nc2cc(C(=O)N(C)C)ccc21.
What is the InChIKey of 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide?
The InChIKey is ZUEMCUNCWGEOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-8-27-20-10-9-18(23(28)25(5)6)13-19(20)24-22(27)14-26(7)31(29,30)21-12-16(3)15(2)11-17(21)4/h9-13H,8,14H2,1-7H3.
What are the key properties of 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide?
1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 50823949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).