ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate

C8H15N3O5S — CID 114464489

IUPACethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C8H15N3O5S/c1-2-16-8(13)10-17(14,15)11-5-3-7(12)9-4-6-11/h2-6H2,1H3,(H,9,12)(H,10,13)
InChIKeyTYJBFMUZODTLPN-UHFFFAOYSA-N
MW265.29 g/mol
LogP-1.20
Rot. Bonds3

About ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate

ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate (PubChem CID 114464489) has the molecular formula C8H15N3O5S and a molecular weight of 265.29 g/mol. Its IUPAC name is ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
PubChem CID114464489
Molecular FormulaC8H15N3O5S
Molecular Weight265.29 g/mol
Exact Mass265.07
IUPAC Nameethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C8H15N3O5S/c1-2-16-8(13)10-17(14,15)11-5-3-7(12)9-4-6-11/h2-6H2,1H3,(H,9,12)(H,10,13)
InChIKeyTYJBFMUZODTLPN-UHFFFAOYSA-N
XLogP-1.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]acetate
CID 55135460
ethyl N-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]sulfonylcarbamate
CID 114463635
ethyl N-[(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]carbamate
CID 114461753
ethyl N-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylcarbamate
CID 107161358
ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate
CID 114464529
ethyl N-[4-(2-cyanopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114463435
ethyl N-[4-(1-amino-1-hydroxyiminopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 104929373
ethyl N-[4-(2-bromoethoxy)piperidin-1-yl]sulfonylcarbamate
CID 114466815
3-[1-(ethoxycarbonylsulfamoyl)piperidin-4-yl]oxypropanoic acid
CID 114462701
1-(4-methylpiperidin-1-yl)sulfonyl-1,4-diazepan-5-one
CID 60729040
1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one
CID 55135469
1-(ethoxycarbonylsulfamoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 114462628

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate?
The IUPAC name of ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate (CID 114464489) is ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate?
The canonical SMILES for ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate?
The InChIKey is TYJBFMUZODTLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O5S/c1-2-16-8(13)10-17(14,15)11-5-3-7(12)9-4-6-11/h2-6H2,1H3,(H,9,12)(H,10,13).
What are the key properties of ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate?
ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate has a molecular weight of 265.29 g/mol, XLogP of -1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]carbamate is sourced from PubChem (CID 114464489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).