ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate

C10H20N2O4S — CID 110799183

IUPACethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H20N2O4S/c1-3-16-10(13)11-6-5-7-12(9-8-11)17(14,15)4-2/h3-9H2,1-2H3
InChIKeyFWZLLOUNPIMMGX-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.50
Rot. Bonds3

About ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate

ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate (PubChem CID 110799183) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
PubChem CID110799183
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Nameethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)N1CCCN(S(=O)(=O)CC)CC1
InChIInChI=1S/C10H20N2O4S/c1-3-16-10(13)11-6-5-7-12(9-8-11)17(14,15)4-2/h3-9H2,1-2H3
InChIKeyFWZLLOUNPIMMGX-UHFFFAOYSA-N
XLogP0.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl azetidine-1-carboxylate
CID 14088501
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl pyrrolidine-1-carboxylate;methanol
CID 153400940
ethyl 4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylpiperazine-1-carboxylate
CID 55860149
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
ethyl 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799195
ethyl 4-tert-butyl-1,4-diazepane-1-carboxylate
CID 58311504
benzyl 4-butylsulfonyl-1,4-diazepane-1-carboxylate
CID 110799289
ethyl 4-carbamoylpiperazine-1-carboxylate
CID 82076471
ethyl 4-(2-aminoethyl)-1,4-diazepane-1-carboxylate
CID 43252392
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(2,3,5,6-tetramethylphenyl)methanone
CID 110810074

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate?
The IUPAC name of ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate (CID 110799183) is ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate is CCOC(=O)N1CCCN(S(=O)(=O)CC)CC1.
What is the InChIKey of ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate?
The InChIKey is FWZLLOUNPIMMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-3-16-10(13)11-6-5-7-12(9-8-11)17(14,15)4-2/h3-9H2,1-2H3.
What are the key properties of ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate?
ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethylsulfonyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).