methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate

C21H24N4O5S2 — CID 7043281

IUPACmethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H24N4O5S2/c1-3-4-11-25-18-10-9-14(32(22,28)29)12-17(18)24-21(25)31-13-19(26)23-16-8-6-5-7-15(16)20(27)30-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)(H2,22,28,29)
InChIKeyWGZWXXWIXFXUNX-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.00
Rot. Bonds9

About methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate

methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 7043281) has the molecular formula C21H24N4O5S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID7043281
Molecular FormulaC21H24N4O5S2
Molecular Weight476.58 g/mol
Exact Mass476.12
IUPAC Namemethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESCCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H24N4O5S2/c1-3-4-11-25-18-10-9-14(32(22,28)29)12-17(18)24-21(25)31-13-19(26)23-16-8-6-5-7-15(16)20(27)30-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)(H2,22,28,29)
InChIKeyWGZWXXWIXFXUNX-UHFFFAOYSA-N
XLogP3.00
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
CID 25044692
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,4-dibromophenyl)acetamide
CID 25042714
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,5-dichlorophenyl)acetamide
CID 4809467
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 4852149
N-(5-bromo-1,3-thiazol-2-yl)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 25039593
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 3415698
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 4809907

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 7043281) is methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate is CCCCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is WGZWXXWIXFXUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S2/c1-3-4-11-25-18-10-9-14(32(22,28)29)12-17(18)24-21(25)31-13-19(26)23-16-8-6-5-7-15(16)20(27)30-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,23,26)(H2,22,28,29).
What are the key properties of methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate?
methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 476.58 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 7043281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).