3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

C12H20N4O4S — CID 110810034

IUPAC3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C12H20N4O4S/c1-2-21(19,20)16-7-3-6-15(8-9-16)12(18)10-4-5-11(17)14-13-10/h2-9H2,1H3,(H,14,17)
InChIKeyRISOWZVGVQZYON-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.86
Rot. Bonds3

About 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one

3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 110810034) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID110810034
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCCS(=O)(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1
InChIInChI=1S/C12H20N4O4S/c1-2-21(19,20)16-7-3-6-15(8-9-16)12(18)10-4-5-11(17)14-13-10/h2-9H2,1H3,(H,14,17)
InChIKeyRISOWZVGVQZYON-UHFFFAOYSA-N
XLogP-0.86
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one (CID 110810034) is 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is CCS(=O)(=O)N1CCCN(C(=O)C2=NNC(=O)CC2)CC1.
What is the InChIKey of 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is RISOWZVGVQZYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-2-21(19,20)16-7-3-6-15(8-9-16)12(18)10-4-5-11(17)14-13-10/h2-9H2,1H3,(H,14,17).
What are the key properties of 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one?
3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 316.38 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylsulfonyl-1,4-diazepane-1-carbonyl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 110810034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).