dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

C23H26N4O7S2 — CID 25044692

IUPACdimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCCCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H26N4O7S2/c1-4-5-10-27-19-9-7-15(36(24,31)32)12-18(19)26-23(27)35-13-20(28)25-17-11-14(21(29)33-2)6-8-16(17)22(30)34-3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,25,28)(H2,24,31,32)
InChIKeyQJEBTYACTBPBPF-UHFFFAOYSA-N
MW534.62 g/mol
LogP2.79
Rot. Bonds10

About dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 25044692) has the molecular formula C23H26N4O7S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
PubChem CID25044692
Molecular FormulaC23H26N4O7S2
Molecular Weight534.62 g/mol
Exact Mass534.12
IUPAC Namedimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate
SMILESCCCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C23H26N4O7S2/c1-4-5-10-27-19-9-7-15(36(24,31)32)12-18(19)26-23(27)35-13-20(28)25-17-11-14(21(29)33-2)6-8-16(17)22(30)34-3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,25,28)(H2,24,31,32)
InChIKeyQJEBTYACTBPBPF-UHFFFAOYSA-N
XLogP2.79
TPSA159.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7043281
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-(2,5-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-diethylphenyl)acetamide
CID 25039119
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
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
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-(3-cyanophenyl)acetamide
CID 4852149

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate (CID 25044692) is dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is CCCCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is QJEBTYACTBPBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O7S2/c1-4-5-10-27-19-9-7-15(36(24,31)32)12-18(19)26-23(27)35-13-20(28)25-17-11-14(21(29)33-2)6-8-16(17)22(30)34-3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,25,28)(H2,24,31,32).
What are the key properties of dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 534.62 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 25044692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).