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

C21H24N4O4S — CID 25342032

IUPACN-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1
InChIInChI=1S/C21H24N4O4S/c1-16-4-9-19(30(27,28)24-17-5-7-18(29-2)8-6-17)14-20(16)21(26)23-10-3-12-25-13-11-22-15-25/h4-9,11,13-15,24H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyQHGQACVSYZHPCS-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.82
Rot. Bonds9

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

N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide (PubChem CID 25342032) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
PubChem CID25342032
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1
InChIInChI=1S/C21H24N4O4S/c1-16-4-9-19(30(27,28)24-17-5-7-18(29-2)8-6-17)14-20(16)21(26)23-10-3-12-25-13-11-22-15-25/h4-9,11,13-15,24H,3,10,12H2,1-2H3,(H,23,26)
InChIKeyQHGQACVSYZHPCS-UHFFFAOYSA-N
XLogP2.82
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.82
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 N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide (CID 25342032) is N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide is COc1ccc(NS(=O)(=O)c2ccc(C)c(C(=O)NCCCn3ccnc3)c2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide?
The InChIKey is QHGQACVSYZHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-16-4-9-19(30(27,28)24-17-5-7-18(29-2)8-6-17)14-20(16)21(26)23-10-3-12-25-13-11-22-15-25/h4-9,11,13-15,24H,3,10,12H2,1-2H3,(H,23,26).
What are the key properties of N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide?
N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide has a molecular weight of 428.51 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzamide is sourced from PubChem (CID 25342032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).