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

C21H26N4O3S2 — CID 4809907

IUPAC2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O3S2/c1-3-4-11-25-19-10-9-17(30(22,27)28)12-18(19)24-21(25)29-14-20(26)23-13-16-7-5-15(2)6-8-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,23,26)(H2,22,27,28)
InChIKeyWVTXFXJQNOFTFK-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.20
Rot. Bonds9

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

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 4809907) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
PubChem CID4809907
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
SMILESCCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C21H26N4O3S2/c1-3-4-11-25-19-10-9-17(30(22,27)28)12-18(19)24-21(25)29-14-20(26)23-13-16-7-5-15(2)6-8-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,23,26)(H2,22,27,28)
InChIKeyWVTXFXJQNOFTFK-UHFFFAOYSA-N
XLogP3.20
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928
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-(thiophen-2-ylmethyl)acetamide
CID 4809908
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-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 25042013
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-(2,6-diethylphenyl)acetamide
CID 25039119
N-[(4-methylphenyl)methyl]-3-(1-propyl-5-sulfamoylbenzimidazol-2-yl)propanamide
CID 24536739
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
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(2,5-dichlorophenyl)acetamide
CID 4809467

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide (CID 4809907) is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide is CCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is WVTXFXJQNOFTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-3-4-11-25-19-10-9-17(30(22,27)28)12-18(19)24-21(25)29-14-20(26)23-13-16-7-5-15(2)6-8-16/h5-10,12H,3-4,11,13-14H2,1-2H3,(H,23,26)(H2,22,27,28).
What are the key properties of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide?
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 4809907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).