2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

C20H24N4O4S — CID 50823989

IUPAC2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C20H24N4O4S/c1-22(2)20(25)14-6-11-18-17(12-14)21-19(24(18)4)13-23(3)29(26,27)16-9-7-15(28-5)8-10-16/h6-12H,13H2,1-5H3
InChIKeySJHYVFFTXOYDGW-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.10
Rot. Bonds6

About 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide

2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (PubChem CID 50823989) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
PubChem CID50823989
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)N(C)C)ccc3n2C)cc1
InChIInChI=1S/C20H24N4O4S/c1-22(2)20(25)14-6-11-18-17(12-14)21-19(24(18)4)13-23(3)29(26,27)16-9-7-15(28-5)8-10-16/h6-12H,13H2,1-5H3
InChIKeySJHYVFFTXOYDGW-UHFFFAOYSA-N
XLogP2.10
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(4-ethoxyphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823912
4-ethoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823927
2-[[(4-ethylphenyl)sulfonyl-methylamino]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823911
3-methoxy-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 46344401
2-[[(4-acetamidophenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50824048
2-[[(3,4-dimethylphenyl)sulfonyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-carboxamide
CID 50823863
4-cyclohexyl-N-methyl-N-[[1-methyl-5-(pyrrolidine-1-carbonyl)benzimidazol-2-yl]methyl]benzenesulfonamide
CID 50823840
1-ethyl-N,N-dimethyl-2-[[methyl-(2,4,5-trimethylphenyl)sulfonylamino]methyl]benzimidazole-5-carboxamide
CID 50823949
2-[[3-chloropropylcarbamoyl(methyl)amino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 86810332
2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 20955785
2-[[(4-chlorophenyl)carbamoyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide
CID 53104233
N,N,1-trimethyl-2-[(4-propylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 20955787

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide (CID 50823989) is 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is COc1ccc(S(=O)(=O)N(C)Cc2nc3cc(C(=O)N(C)C)ccc3n2C)cc1.
What is the InChIKey of 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
The InChIKey is SJHYVFFTXOYDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-22(2)20(25)14-6-11-18-17(12-14)21-19(24(18)4)13-23(3)29(26,27)16-9-7-15(28-5)8-10-16/h6-12H,13H2,1-5H3.
What are the key properties of 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide?
2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-N,N,1-trimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50823989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).