4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one

C22H28N2O3S — CID 26357535

IUPAC4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc(C)c(CN2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O3S/c1-18-8-9-19(2)20(16-18)17-23-11-10-22(25)24(13-12-23)14-15-28(26,27)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyZVWORKOXRAYQSS-UHFFFAOYSA-N
MW400.54 g/mol
LogP2.81
Rot. Bonds6

About 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one

4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 26357535) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID26357535
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1ccc(C)c(CN2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O3S/c1-18-8-9-19(2)20(16-18)17-23-11-10-22(25)24(13-12-23)14-15-28(26,27)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3
InChIKeyZVWORKOXRAYQSS-UHFFFAOYSA-N
XLogP2.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-4-methyl-1,4-diazepan-5-one
CID 42275697
4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one
CID 42500315
2-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]-N-methylethanamine
CID 143882421
1-[2-(4-chlorophenyl)sulfonylethyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 37384440
1-(2,6-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 56777767
N-[2-[3-[(2,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
CID 46070987
1-(2,5-difluorophenyl)sulfonyl-4-[(2,5-dimethylphenyl)methyl]piperazine
CID 8796966
1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
CID 42169864
1-[(2,5-dimethylphenyl)methyl]-4-(4-methoxy-3-methylphenyl)sulfonylpiperazine
CID 110399204
3-[[4-[2-(benzenesulfonyl)ethyl]-1,4-diazepan-1-yl]methyl]-7-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734055
1-(2,2-dimethylpropyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-5-one
CID 42368618
N-[(2,5-dimethylphenyl)methyl]benzenesulfonamide;hydrochloride
CID 142645086

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one (CID 26357535) is 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one is Cc1ccc(C)c(CN2CCC(=O)N(CCS(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is ZVWORKOXRAYQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-18-8-9-19(2)20(16-18)17-23-11-10-22(25)24(13-12-23)14-15-28(26,27)21-6-4-3-5-7-21/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one?
4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 400.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-1-[(2,5-dimethylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26357535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).