1-piperazin-1-ylsulfonyl-1,4-diazepane

C9H20N4O2S — CID 20735244

IUPAC1-piperazin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCNCC1)N1CCNCC1
InChIInChI=1S/C9H20N4O2S/c14-16(15,13-8-4-11-5-9-13)12-6-1-2-10-3-7-12/h10-11H,1-9H2
InChIKeyUCWQYBDQBAEEKK-UHFFFAOYSA-N
MW248.35 g/mol
LogP-1.57
Rot. Bonds2

About 1-piperazin-1-ylsulfonyl-1,4-diazepane

1-piperazin-1-ylsulfonyl-1,4-diazepane (PubChem CID 20735244) has the molecular formula C9H20N4O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is 1-piperazin-1-ylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-piperazin-1-ylsulfonyl-1,4-diazepane
PubChem CID20735244
Molecular FormulaC9H20N4O2S
Molecular Weight248.35 g/mol
Exact Mass248.13
IUPAC Name1-piperazin-1-ylsulfonyl-1,4-diazepane
SMILESO=S(=O)(N1CCCNCC1)N1CCNCC1
InChIInChI=1S/C9H20N4O2S/c14-16(15,13-8-4-11-5-9-13)12-6-1-2-10-3-7-12/h10-11H,1-9H2
InChIKeyUCWQYBDQBAEEKK-UHFFFAOYSA-N
XLogP-1.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylsulfonyl-1,4-diazepane?
The IUPAC name of 1-piperazin-1-ylsulfonyl-1,4-diazepane (CID 20735244) is 1-piperazin-1-ylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-piperazin-1-ylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-piperazin-1-ylsulfonyl-1,4-diazepane is O=S(=O)(N1CCCNCC1)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-ylsulfonyl-1,4-diazepane?
The InChIKey is UCWQYBDQBAEEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O2S/c14-16(15,13-8-4-11-5-9-13)12-6-1-2-10-3-7-12/h10-11H,1-9H2.
What are the key properties of 1-piperazin-1-ylsulfonyl-1,4-diazepane?
1-piperazin-1-ylsulfonyl-1,4-diazepane has a molecular weight of 248.35 g/mol, XLogP of -1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylsulfonyl-1,4-diazepane is sourced from PubChem (CID 20735244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).