2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C22H28N4O5S2 — CID 3415698

IUPAC2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H28N4O5S2/c1-4-5-10-26-18-8-7-16(33(23,28)29)12-17(18)25-22(26)32-14-21(27)24-13-15-6-9-19(30-2)20(11-15)31-3/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,24,27)(H2,23,28,29)
InChIKeyAXVCGVVEGSXCNZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.91
Rot. Bonds11

About 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 3415698) has the molecular formula C22H28N4O5S2 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID3415698
Molecular FormulaC22H28N4O5S2
Molecular Weight492.62 g/mol
Exact Mass492.15
IUPAC Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C22H28N4O5S2/c1-4-5-10-26-18-8-7-16(33(23,28)29)12-17(18)25-22(26)32-14-21(27)24-13-15-6-9-19(30-2)20(11-15)31-3/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,24,27)(H2,23,28,29)
InChIKeyAXVCGVVEGSXCNZ-UHFFFAOYSA-N
XLogP2.91
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 4809907
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 4798979
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 4809908
N-[(3,4-dimethoxyphenyl)methyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 46624032
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-(4-methylphenyl)acetamide
CID 4798928
methyl 2-[[2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 7043281
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,6-diethylphenyl)acetamide
CID 25039119
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-(2,6-dibromo-4-methylphenyl)acetamide
CID 25044033
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,4-dibromophenyl)acetamide
CID 25042714

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 3415698) is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide is CCCCn1c(SCC(=O)NCc2ccc(OC)c(OC)c2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is AXVCGVVEGSXCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S2/c1-4-5-10-26-18-8-7-16(33(23,28)29)12-17(18)25-22(26)32-14-21(27)24-13-15-6-9-19(30-2)20(11-15)31-3/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,24,27)(H2,23,28,29).
What are the key properties of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 492.62 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3415698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).