ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate

C16H22N2O5S — CID 22008726

IUPACethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O
InChIInChI=1S/C16H22N2O5S/c1-2-23-16(20)12-17-10-11-18(9-8-15(17)19)24(21,22)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyOONCXNMGYAKHJK-UHFFFAOYSA-N
MW354.43 g/mol
LogP0.61
Rot. Bonds6

About ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate

ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate (PubChem CID 22008726) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate
PubChem CID22008726
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Nameethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O
InChIInChI=1S/C16H22N2O5S/c1-2-23-16(20)12-17-10-11-18(9-8-15(17)19)24(21,22)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyOONCXNMGYAKHJK-UHFFFAOYSA-N
XLogP0.61
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(7-oxo-4-phenyl-1,4-diazepan-1-yl)acetate
CID 22008730
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3-methylphenyl)ethanone
CID 110818901
ethyl 2-[(4R)-4-(dibenzylamino)-2-oxopiperidin-1-yl]acetate
CID 10762341
ethyl 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetate
CID 70099670
2-(4-acetylpiperazin-1-yl)-1-(4-benzylsulfonylpiperazin-1-yl)ethanone
CID 26552718
3-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-4-methyl-1,3-thiazol-2-one
CID 27757416
2-[[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]-methylamino]-N,N-diethylacetamide
CID 55410721
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
4-amino-1-(4-benzylsulfonylpiperazin-1-yl)-3-methoxybutan-1-one
CID 120587104
1-(4-benzylsulfonylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 9298890
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate?
The IUPAC name of ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate (CID 22008726) is ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate is CCOC(=O)CN1CCN(S(=O)(=O)Cc2ccccc2)CCC1=O.
What is the InChIKey of ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate?
The InChIKey is OONCXNMGYAKHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-23-16(20)12-17-10-11-18(9-8-15(17)19)24(21,22)13-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate?
ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate has a molecular weight of 354.43 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylsulfonyl-7-oxo-1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 22008726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).