2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide

C22H28N4O3S — CID 50823863

IUPAC2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
SMILESCCn1c(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)nc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C22H28N4O3S/c1-7-26-20-11-9-17(22(27)24(4)5)13-19(20)23-21(26)14-25(6)30(28,29)18-10-8-15(2)16(3)12-18/h8-13H,7,14H2,1-6H3
InChIKeyPSEXKYWYMDKCNZ-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.20
Rot. Bonds6

About 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide

2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide (PubChem CID 50823863) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
PubChem CID50823863
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
SMILESCCn1c(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)nc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C22H28N4O3S/c1-7-26-20-11-9-17(22(27)24(4)5)13-19(20)23-21(26)14-25(6)30(28,29)18-10-8-15(2)16(3)12-18/h8-13H,7,14H2,1-6H3
InChIKeyPSEXKYWYMDKCNZ-UHFFFAOYSA-N
XLogP3.20
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
CID 50823949
2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50824048
2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 50823989
2-[[butan-2-ylcarbamoyl(methyl)amino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104224
2-[[[(2S)-butan-2-yl]carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 95084751
1-ethyl-2-[[(4-ethylphenyl)carbamoyl-methylamino]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104178
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N,N-dimethylpropanamide
CID 46652516
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-propylpropanamide
CID 24654503
2-[[(2-ethoxyphenyl)carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53010131
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 4-methylsulfonylbenzoate
CID 30000662
2-[[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 55445603
N-(2-amino-2-methylpropyl)-3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]propanamide
CID 119630335

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide (CID 50823863) is 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide is CCn1c(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)nc2cc(C(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The InChIKey is PSEXKYWYMDKCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-7-26-20-11-9-17(22(27)24(4)5)13-19(20)23-21(26)14-25(6)30(28,29)18-10-8-15(2)16(3)12-18/h8-13H,7,14H2,1-6H3.
What are the key properties of 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50823863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).