2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide

C23H28N4O5S — CID 42792797

IUPAC2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cccc(S(=O)(=O)n2c(=O)n(CC(=O)NCCCN3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C23H28N4O5S/c1-18-6-4-7-19(16-18)33(30,31)27-21-9-3-2-8-20(21)26(23(27)29)17-22(28)24-10-5-11-25-12-14-32-15-13-25/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,24,28)
InChIKeyVHHGYZTWUJDSCU-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.19
Rot. Bonds8

About 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide

2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 42792797) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID42792797
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCc1cccc(S(=O)(=O)n2c(=O)n(CC(=O)NCCCN3CCOCC3)c3ccccc32)c1
InChIInChI=1S/C23H28N4O5S/c1-18-6-4-7-19(16-18)33(30,31)27-21-9-3-2-8-20(21)26(23(27)29)17-22(28)24-10-5-11-25-12-14-32-15-13-25/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,24,28)
InChIKeyVHHGYZTWUJDSCU-UHFFFAOYSA-N
XLogP1.19
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(benzenesulfonyl)-2-oxobenzimidazol-1-yl]-N-propylacetamide
CID 42792947
2-(3-bromo-2-methylindol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 47049412
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494051
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)propanamide
CID 132657785
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-2-(9-oxoacridin-10-yl)acetamide
CID 39303950
2-(4-methylpyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 19526449
2-(benzotriazol-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 39854876
2-(2-methylbenzimidazol-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 848727
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
N'-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]-N-(3-morpholin-4-ylpropyl)butanediamide
CID 3971109
2-(3-cyclohexyl-2-oxoimidazo[4,5-b]pyridin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 53159341
2-(4-methyl-2,3-dioxoquinoxalin-1-yl)-N-[3-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]acetamide
CID 46357058

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide (CID 42792797) is 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide is Cc1cccc(S(=O)(=O)n2c(=O)n(CC(=O)NCCCN3CCOCC3)c3ccccc32)c1.
What is the InChIKey of 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is VHHGYZTWUJDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-18-6-4-7-19(16-18)33(30,31)27-21-9-3-2-8-20(21)26(23(27)29)17-22(28)24-10-5-11-25-12-14-32-15-13-25/h2-4,6-9,16H,5,10-15,17H2,1H3,(H,24,28).
What are the key properties of 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide?
2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 472.57 g/mol, XLogP of 1.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)sulfonyl-2-oxobenzimidazol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 42792797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).