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

C22H27N5O4S — CID 50824048

IUPAC2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
SMILESCCn1c(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)nc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C22H27N5O4S/c1-6-27-20-12-7-16(22(29)25(3)4)13-19(20)24-21(27)14-26(5)32(30,31)18-10-8-17(9-11-18)23-15(2)28/h7-13H,6,14H2,1-5H3,(H,23,28)
InChIKeyZOLLCQXCQPUNTO-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.54
Rot. Bonds7

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

2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide (PubChem CID 50824048) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
PubChem CID50824048
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
SMILESCCn1c(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)nc2cc(C(=O)N(C)C)ccc21
InChIInChI=1S/C22H27N5O4S/c1-6-27-20-12-7-16(22(29)25(3)4)13-19(20)24-21(27)14-26(5)32(30,31)18-10-8-17(9-11-18)23-15(2)28/h7-13H,6,14H2,1-5H3,(H,23,28)
InChIKeyZOLLCQXCQPUNTO-UHFFFAOYSA-N
XLogP2.54
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50823863
1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
CID 50823949
1-ethyl-2-[[(4-ethylphenyl)carbamoyl-methylamino]methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 53104178
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
2-[[(2-ethoxyphenyl)carbamoyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 53010131
N-[4-[(2-ethylpyrazol-3-yl)methyl-methylsulfamoyl]phenyl]acetamide
CID 35520805
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937
2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823911
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233
1-ethyl-N,N-dimethyl-2-[[4-[(3-methylphenyl)carbamoyl]piperazin-1-yl]methyl]benzimidazole-5-carboxamide
CID 50823978

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide (CID 50824048) is 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide is CCn1c(CN(C)S(=O)(=O)c2ccc(NC(C)=O)cc2)nc2cc(C(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
The InChIKey is ZOLLCQXCQPUNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-6-27-20-12-7-16(22(29)25(3)4)13-19(20)24-21(27)14-26(5)32(30,31)18-10-8-17(9-11-18)23-15(2)28/h7-13H,6,14H2,1-5H3,(H,23,28).
What are the key properties of 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide?
2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50824048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).