methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate

C15H22N2O4S — CID 110799069

IUPACmethyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C15H22N2O4S/c1-21-15(18)16-9-5-10-17(12-11-16)22(19,20)13-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyGYJXDXAFUZXEBH-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.33
Rot. Bonds4

About methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate

methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110799069) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
PubChem CID110799069
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)N1CCCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C15H22N2O4S/c1-21-15(18)16-9-5-10-17(12-11-16)22(19,20)13-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyGYJXDXAFUZXEBH-UHFFFAOYSA-N
XLogP1.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide
CID 110811178
[4-(2-phenylethylsulfonyl)-1,4-diazepan-1-yl]-pyrazin-2-ylmethanone
CID 110810537
N-(2-phenylethyl)-3-pyrrolidin-1-ylsulfonylpropanamide
CID 110342521
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
N-[2-(azepan-1-ylsulfonyl)ethyl]-3-phenylpropanamide
CID 110346023
phenyl-(4-propylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798192
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-phenylpropanamide
CID 110345257
4-(4-methoxycarbonylpiperazin-1-yl)sulfonylbutanoic acid
CID 54916113

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate (CID 110799069) is methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate is COC(=O)N1CCCN(S(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is GYJXDXAFUZXEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-21-15(18)16-9-5-10-17(12-11-16)22(19,20)13-8-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate?
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 326.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).