2-sulfonyl-1,4-diazepane

C5H10N2O2S — CID 140548243

IUPAC2-sulfonyl-1,4-diazepane
SMILESO=S(=O)=C1CNCCCN1
InChIInChI=1S/C5H10N2O2S/c8-10(9)5-4-6-2-1-3-7-5/h6-7H,1-4H2
InChIKeyRREKYUZHCRFWGN-UHFFFAOYSA-N
MW162.21 g/mol
LogP-1.42
Rot. Bonds

About 2-sulfonyl-1,4-diazepane

2-sulfonyl-1,4-diazepane (PubChem CID 140548243) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name2-sulfonyl-1,4-diazepane
PubChem CID140548243
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Name2-sulfonyl-1,4-diazepane
SMILESO=S(=O)=C1CNCCCN1
InChIInChI=1S/C5H10N2O2S/c8-10(9)5-4-6-2-1-3-7-5/h6-7H,1-4H2
InChIKeyRREKYUZHCRFWGN-UHFFFAOYSA-N
XLogP-1.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-1.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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1,4-diazepane-2-thione
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1,4-diazacyclotetradecan-2-one
CID 20610183
1,5-diazocan-3-one;dihydrochloride
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2-sulfonylpiperidin-4-one
CID 87508312
piperidin-3-one;hydrate;hydrobromide
CID 139881606
1,5,9,13,17-pentazacycloicosane
CID 20533697
1,4,7-triazacyclododecan-3-one
CID 58947928
piperazin-2-one;piperidine
CID 158689813
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
CID 89392401
CID 89392401

Frequently Asked Questions

What is the IUPAC name of 2-sulfonyl-1,4-diazepane?
The IUPAC name of 2-sulfonyl-1,4-diazepane (CID 140548243) is 2-sulfonyl-1,4-diazepane.
What is the SMILES notation for 2-sulfonyl-1,4-diazepane?
The canonical SMILES for 2-sulfonyl-1,4-diazepane is O=S(=O)=C1CNCCCN1.
What is the InChIKey of 2-sulfonyl-1,4-diazepane?
The InChIKey is RREKYUZHCRFWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c8-10(9)5-4-6-2-1-3-7-5/h6-7H,1-4H2.
What are the key properties of 2-sulfonyl-1,4-diazepane?
2-sulfonyl-1,4-diazepane has a molecular weight of 162.21 g/mol, XLogP of -1.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfonyl-1,4-diazepane is sourced from PubChem (CID 140548243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).