N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

C17H23N5O3S2 — CID 42915938

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NC(C)(C#N)C(C)C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H23N5O3S2/c1-5-22-14-7-6-12(27(19,24)25)8-13(14)20-16(22)26-9-15(23)21-17(4,10-18)11(2)3/h6-8,11H,5,9H2,1-4H3,(H,21,23)(H2,19,24,25)
InChIKeyOKZDNYOPEGTKLW-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.85
Rot. Bonds7

About N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide

N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (PubChem CID 42915938) has the molecular formula C17H23N5O3S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
PubChem CID42915938
Molecular FormulaC17H23N5O3S2
Molecular Weight409.54 g/mol
Exact Mass409.12
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
SMILESCCn1c(SCC(=O)NC(C)(C#N)C(C)C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H23N5O3S2/c1-5-22-14-7-6-12(27(19,24)25)8-13(14)20-16(22)26-9-15(23)21-17(4,10-18)11(2)3/h6-8,11H,5,9H2,1-4H3,(H,21,23)(H2,19,24,25)
InChIKeyOKZDNYOPEGTKLW-UHFFFAOYSA-N
XLogP1.85
TPSA130.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
N-(2-methylbutan-2-yl)-2-(1-methyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 39968687
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 7875967
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 98439659
N-(5-bromo-2-pyridinyl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 36610817
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
ethyl 2-[[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 41472816
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 4852149

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide (CID 42915938) is N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is CCn1c(SCC(=O)NC(C)(C#N)C(C)C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
The InChIKey is OKZDNYOPEGTKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S2/c1-5-22-14-7-6-12(27(19,24)25)8-13(14)20-16(22)26-9-15(23)21-17(4,10-18)11(2)3/h6-8,11H,5,9H2,1-4H3,(H,21,23)(H2,19,24,25).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide has a molecular weight of 409.54 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 42915938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).