5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide

C22H26N4O4S — CID 3559128

IUPAC5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-3-30-19-8-6-18(7-9-19)25-31(28,29)20-10-5-17(2)21(15-20)22(27)24-11-4-13-26-14-12-23-16-26/h5-10,12,14-16,25H,3-4,11,13H2,1-2H3,(H,24,27)
InChIKeyBHIJOYWASLSKIV-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.21
Rot. Bonds10

About 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide

5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide (PubChem CID 3559128) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
PubChem CID3559128
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide
SMILESCCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1
InChIInChI=1S/C22H26N4O4S/c1-3-30-19-8-6-18(7-9-19)25-31(28,29)20-10-5-17(2)21(15-20)22(27)24-11-4-13-26-14-12-23-16-26/h5-10,12,14-16,25H,3-4,11,13H2,1-2H3,(H,24,27)
InChIKeyBHIJOYWASLSKIV-UHFFFAOYSA-N
XLogP3.21
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
The IUPAC name of 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide (CID 3559128) is 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide.
What is the SMILES notation for 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
The canonical SMILES for 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide is CCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
The InChIKey is BHIJOYWASLSKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-30-19-8-6-18(7-9-19)25-31(28,29)20-10-5-17(2)21(15-20)22(27)24-11-4-13-26-14-12-23-16-26/h5-10,12,14-16,25H,3-4,11,13H2,1-2H3,(H,24,27).
What are the key properties of 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide?
5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide has a molecular weight of 442.54 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)sulfamoyl]-N-(3-imidazol-1-ylpropyl)-2-methylbenzamide is sourced from PubChem (CID 3559128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).