2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

C22H28N4O4S — CID 50823912

IUPAC2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)cc1
InChIInChI=1S/C22H28N4O4S/c1-6-30-17-8-10-18(11-9-17)31(28,29)25(4)14-21-24-19-13-16(22(27)23-15(2)3)7-12-20(19)26(21)5/h7-13,15H,6,14H2,1-5H3,(H,23,27)
InChIKeyJEEXQIQESVKCMK-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.93
Rot. Bonds8

About 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 50823912) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID50823912
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)cc1
InChIInChI=1S/C22H28N4O4S/c1-6-30-17-8-10-18(11-9-17)31(28,29)25(4)14-21-24-19-13-16(22(27)23-15(2)3)7-12-20(19)26(21)5/h7-13,15H,6,14H2,1-5H3,(H,23,27)
InChIKeyJEEXQIQESVKCMK-UHFFFAOYSA-N
XLogP2.93
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823911
4-ethoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823927
2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50823989
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate
CID 53104350
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]acetate
CID 53104320
3-methoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 46344401
2-[[(2-bromophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104311
4-cyclohexyl-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823840
2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104337
1-methyl-2-[[methyl(oxolan-2-ylmethylcarbamoyl)amino]methyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104341
N-[1-(4-ethoxyphenyl)ethyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55490961
2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50824048

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 50823912) is 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is CCOc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)cc1.
What is the InChIKey of 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is JEEXQIQESVKCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-6-30-17-8-10-18(11-9-17)31(28,29)25(4)14-21-24-19-13-16(22(27)23-15(2)3)7-12-20(19)26(21)5/h7-13,15H,6,14H2,1-5H3,(H,23,27).
What are the key properties of 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50823912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).