methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate

C22H28N2O4S — CID 23906547

IUPACmethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-28-22(25)21-7-4-3-6-19(21)17-24-13-5-12-23(14-15-24)16-18-8-10-20(11-9-18)29(2,26)27/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeySGLWIUFBIROKPV-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate

methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 23906547) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID23906547
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Namemethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CN1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H28N2O4S/c1-28-22(25)21-7-4-3-6-19(21)17-24-13-5-12-23(14-15-24)16-18-8-10-20(11-9-18)29(2,26)27/h3-4,6-11H,5,12-17H2,1-2H3
InChIKeySGLWIUFBIROKPV-UHFFFAOYSA-N
XLogP2.58
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
methyl 2-(piperazin-1-ylmethyl)benzoate
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methyl 2-[(4-aminopiperidin-1-yl)methyl]benzoate;dihydrochloride
CID 53256226
methyl 2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzoate
CID 115883276
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
methyl 2-[(4-tert-butylpiperidin-1-yl)methyl]benzoate
CID 82958884
1-[(4-methylsulfonylphenyl)methyl]-4-phenylpiperazine
CID 141118596
methyl 2-[(3,3-diethylpyrrolidin-1-yl)methyl]benzoate
CID 82969445
dimethyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]butanedioate
CID 74227744
methyl 2-[(piperidin-1-ylamino)methyl]benzoate
CID 83006496
methyl 2-[[4-(2-amino-2-oxoethyl)piperidin-1-yl]methyl]benzoate
CID 82957081
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate (CID 23906547) is methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1ccccc1CN1CCCN(Cc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is SGLWIUFBIROKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-28-22(25)21-7-4-3-6-19(21)17-24-13-5-12-23(14-15-24)16-18-8-10-20(11-9-18)29(2,26)27/h3-4,6-11H,5,12-17H2,1-2H3.
What are the key properties of methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 416.54 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 23906547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).