1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one

C9H18N4O3S — CID 55135469

IUPAC1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)N2CCNCC2)CCN1
InChIInChI=1S/C9H18N4O3S/c14-9-1-5-12(8-4-11-9)17(15,16)13-6-2-10-3-7-13/h10H,1-8H2,(H,11,14)
InChIKeyMGDHTPOVOGXOSK-UHFFFAOYSA-N
MW262.33 g/mol
LogP-2.04
Rot. Bonds2

About 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one

1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one (PubChem CID 55135469) has the molecular formula C9H18N4O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one
PubChem CID55135469
Molecular FormulaC9H18N4O3S
Molecular Weight262.33 g/mol
Exact Mass262.11
IUPAC Name1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one
SMILESO=C1CCN(S(=O)(=O)N2CCNCC2)CCN1
InChIInChI=1S/C9H18N4O3S/c14-9-1-5-12(8-4-11-9)17(15,16)13-6-2-10-3-7-13/h10H,1-8H2,(H,11,14)
InChIKeyMGDHTPOVOGXOSK-UHFFFAOYSA-N
XLogP-2.04
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-2.04
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-diazepan-5-one?
The IUPAC name of 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one (CID 55135469) is 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one is O=C1CCN(S(=O)(=O)N2CCNCC2)CCN1.
What is the InChIKey of 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one?
The InChIKey is MGDHTPOVOGXOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3S/c14-9-1-5-12(8-4-11-9)17(15,16)13-6-2-10-3-7-13/h10H,1-8H2,(H,11,14).
What are the key properties of 1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one?
1-piperazin-1-ylsulfonyl-1,4-diazepan-5-one has a molecular weight of 262.33 g/mol, XLogP of -2.04, 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-diazepan-5-one is sourced from PubChem (CID 55135469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).