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

C22H28N4O3S — CID 50823911

IUPAC2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)cc1
InChIInChI=1S/C22H28N4O3S/c1-6-16-7-10-18(11-8-16)30(28,29)25(4)14-21-24-19-13-17(22(27)23-15(2)3)9-12-20(19)26(21)5/h7-13,15H,6,14H2,1-5H3,(H,23,27)
InChIKeyJKIRIBKQHOAHQI-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.09
Rot. Bonds7

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

2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 50823911) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID50823911
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)cc1
InChIInChI=1S/C22H28N4O3S/c1-6-16-7-10-18(11-8-16)30(28,29)25(4)14-21-24-19-13-17(22(27)23-15(2)3)9-12-20(19)26(21)5/h7-13,15H,6,14H2,1-5H3,(H,23,27)
InChIKeyJKIRIBKQHOAHQI-UHFFFAOYSA-N
XLogP3.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823912
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]propanoate
CID 53104350
2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50823989
4-ethoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823927
ethyl 2-[[methyl-[[1-methyl-5-(propan-2-ylcarbamoyl)benzimidazol-2-yl]methyl]carbamoyl]amino]acetate
CID 53104320
2-[[(2,4-difluorophenyl)carbamoyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104337
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
3-methoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 46344401
1-methyl-2-[[methyl(oxolan-2-ylmethylcarbamoyl)amino]methyl]-N-propan-2-ylbenzimidazole-5-carboxamide
CID 53104341
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoate
CID 55309304
3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-(4-ethylphenyl)propanamide
CID 24635105

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 50823911) is 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is CCc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)NC(C)C)ccc3n2C)cc1.
What is the InChIKey of 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is JKIRIBKQHOAHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-6-16-7-10-18(11-8-16)30(28,29)25(4)14-21-24-19-13-17(22(27)23-15(2)3)9-12-20(19)26(21)5/h7-13,15H,6,14H2,1-5H3,(H,23,27).
What are the key properties of 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50823911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).