methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate

C21H25N3O5S — CID 58101731

IUPACmethyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)N(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12
InChIInChI=1S/C21H25N3O5S/c1-12-10-15(28-5)11-13(2)19(12)30(26,27)24(4)14(3)20-22-17-9-7-8-16(18(17)23-20)21(25)29-6/h7-11,14H,1-6H3,(H,22,23)
InChIKeyJVXGQGKCHXRYAD-UHFFFAOYSA-N
MW431.51 g/mol
LogP3.36
Rot. Bonds6

About methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate

methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate (PubChem CID 58101731) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate
PubChem CID58101731
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Namemethyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C(C)N(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12
InChIInChI=1S/C21H25N3O5S/c1-12-10-15(28-5)11-13(2)19(12)30(26,27)24(4)14(3)20-22-17-9-7-8-16(18(17)23-20)21(25)29-6/h7-11,14H,1-6H3,(H,22,23)
InChIKeyJVXGQGKCHXRYAD-UHFFFAOYSA-N
XLogP3.36
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate
CID 58101729
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
methyl 2-(4-methoxythiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357609
methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254687
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(2,4,6-trimethylanilino)-1H-benzimidazole-4-carboxylate
CID 143959536
2-propan-2-yl-1H-benzimidazole-4-carboxylic acid
CID 58932987
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
ethyl 2-sulfamoyl-1H-benzimidazole-4-carboxylate
CID 18354850

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate (CID 58101731) is methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C(C)N(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12.
What is the InChIKey of methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is JVXGQGKCHXRYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-12-10-15(28-5)11-13(2)19(12)30(26,27)24(4)14(3)20-22-17-9-7-8-16(18(17)23-20)21(25)29-6/h7-11,14H,1-6H3,(H,22,23).
What are the key properties of methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 58101731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).