methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate

C22H27N3O5S — CID 58101729

IUPACmethyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12
InChIInChI=1S/C22H27N3O5S/c1-14-12-16(29-4)13-15(2)21(14)31(27,28)25(3)11-7-10-19-23-18-9-6-8-17(20(18)24-19)22(26)30-5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,23,24)
InChIKeyHNFSWSUVSFWHPR-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.23
Rot. Bonds8

About methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate

methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate (PubChem CID 58101729) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate
PubChem CID58101729
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Namemethyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(CCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12
InChIInChI=1S/C22H27N3O5S/c1-14-12-16(29-4)13-15(2)21(14)31(27,28)25(3)11-7-10-19-23-18-9-6-8-17(20(18)24-19)22(26)30-5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,23,24)
InChIKeyHNFSWSUVSFWHPR-UHFFFAOYSA-N
XLogP3.23
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-1H-benzimidazole-4-carboxylate
CID 58101731
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
methyl 2-(3-methylbutyl)-1H-benzimidazole-4-carboxylate
CID 113293359
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(2-propyl-3H-benzimidazol-5-yl)methyl]acetamide
CID 59597572
methyl 2-[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]-1H-benzimidazole-4-carboxylate;phosphoric acid
CID 14254687
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazole-4-carboxylate
CID 66850078
2-[[methyl(naphthalen-1-ylsulfonyl)amino]methyl]-1H-benzimidazole-4-carboxylic acid
CID 58101843
methyl 2-(4-methoxythiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357609
methyl 2-(1-methylsulfonylethyl)-1H-benzimidazole-4-carboxylate
CID 113422213
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate (CID 58101729) is methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(CCCN(C)S(=O)(=O)c3c(C)cc(OC)cc3C)nc12.
What is the InChIKey of methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is HNFSWSUVSFWHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14-12-16(29-4)13-15(2)21(14)31(27,28)25(3)11-7-10-19-23-18-9-6-8-17(20(18)24-19)22(26)30-5/h6,8-9,12-13H,7,10-11H2,1-5H3,(H,23,24).
What are the key properties of methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 58101729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).