5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide

C24H28N4O3S — CID 46763297

IUPAC5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C24H28N4O3S/c1-19-10-11-21(32(30,31)28-13-6-2-3-7-14-28)16-22(19)24(29)26-17-20-8-4-5-9-23(20)27-15-12-25-18-27/h4-5,8-12,15-16,18H,2-3,6-7,13-14,17H2,1H3,(H,26,29)
InChIKeyXKBPXZRMLGKAHW-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.68
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide

5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide (PubChem CID 46763297) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
PubChem CID46763297
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C24H28N4O3S/c1-19-10-11-21(32(30,31)28-13-6-2-3-7-14-28)16-22(19)24(29)26-17-20-8-4-5-9-23(20)27-15-12-25-18-27/h4-5,8-12,15-16,18H,2-3,6-7,13-14,17H2,1H3,(H,26,29)
InChIKeyXKBPXZRMLGKAHW-UHFFFAOYSA-N
XLogP3.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-5-sulfamoylbenzamide
CID 131914367
5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 28590332
2-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-5-morpholin-4-ylsulfonylbenzamide
CID 92672176
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 35859072
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 30382359
5-(azepan-1-ylsulfonyl)-2-methoxy-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 43909080
N-[(2-imidazol-1-ylphenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 46771026
2-methyl-N-(2-phenylsulfanylethyl)-5-piperidin-1-ylsulfonylbenzamide
CID 9482877
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide (CID 46763297) is 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide?
The InChIKey is XKBPXZRMLGKAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-19-10-11-21(32(30,31)28-13-6-2-3-7-14-28)16-22(19)24(29)26-17-20-8-4-5-9-23(20)27-15-12-25-18-27/h4-5,8-12,15-16,18H,2-3,6-7,13-14,17H2,1H3,(H,26,29).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide?
5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide has a molecular weight of 452.58 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide is sourced from PubChem (CID 46763297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).