4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one

C10H18N2O4S — CID 63239190

IUPAC4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)C2CCOCC2)CCCN1
InChIInChI=1S/C10H18N2O4S/c13-10-8-12(5-1-4-11-10)17(14,15)9-2-6-16-7-3-9/h9H,1-8H2,(H,11,13)
InChIKeyQXHDUNRADKSUAP-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.68
Rot. Bonds2

About 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one

4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one (PubChem CID 63239190) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one
PubChem CID63239190
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one
SMILESO=C1CN(S(=O)(=O)C2CCOCC2)CCCN1
InChIInChI=1S/C10H18N2O4S/c13-10-8-12(5-1-4-11-10)17(14,15)9-2-6-16-7-3-9/h9H,1-8H2,(H,11,13)
InChIKeyQXHDUNRADKSUAP-UHFFFAOYSA-N
XLogP-0.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one (CID 63239190) is 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one is O=C1CN(S(=O)(=O)C2CCOCC2)CCCN1.
What is the InChIKey of 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one?
The InChIKey is QXHDUNRADKSUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c13-10-8-12(5-1-4-11-10)17(14,15)9-2-6-16-7-3-9/h9H,1-8H2,(H,11,13).
What are the key properties of 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one?
4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one has a molecular weight of 262.33 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 63239190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).