5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide

C22H28N2O3S — CID 28590332

IUPAC5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C22H28N2O3S/c1-17-9-5-6-10-19(17)16-23-22(25)21-15-20(12-11-18(21)2)28(26,27)24-13-7-3-4-8-14-24/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,23,25)
InChIKeyJLTALMMZBNCLCF-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.80
Rot. Bonds5

About 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide

5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide (PubChem CID 28590332) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
PubChem CID28590332
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide
SMILESCc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C
InChIInChI=1S/C22H28N2O3S/c1-17-9-5-6-10-19(17)16-23-22(25)21-15-20(12-11-18(21)2)28(26,27)24-13-7-3-4-8-14-24/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,23,25)
InChIKeyJLTALMMZBNCLCF-UHFFFAOYSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590884
5-(azepan-1-ylsulfonyl)-2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]benzamide
CID 30385578
5-(azepan-1-ylsulfonyl)-N-[(2-imidazol-1-ylphenyl)methyl]-2-methylbenzamide
CID 46763297
5-(azepan-1-ylsulfonyl)-N-(furan-2-ylmethyl)-2-methylbenzamide
CID 53281766
2-methyl-5-piperidin-1-ylsulfonyl-N-prop-2-ynylbenzamide
CID 7997753
N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 33112136
N-(2-ethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 8839499
N-[(3-fluorophenyl)methyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 53281764
N-[[2-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl]-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 24661038
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 28590197
5-(azepan-1-ylsulfonyl)-N-butyl-2-methylbenzamide
CID 53281850
5-(azepan-1-ylsulfonyl)-2-methyl-N-(2-methylphenyl)benzamide
CID 53281813

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide (CID 28590332) is 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide is Cc1ccccc1CNC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide?
The InChIKey is JLTALMMZBNCLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17-9-5-6-10-19(17)16-23-22(25)21-15-20(12-11-18(21)2)28(26,27)24-13-7-3-4-8-14-24/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,23,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide has a molecular weight of 400.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methyl-N-[(2-methylphenyl)methyl]benzamide is sourced from PubChem (CID 28590332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).