5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one

C10H15ClN4O3S — CID 134038856

IUPAC5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one
SMILESCS(=O)(=O)N1CCCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C10H15ClN4O3S/c1-19(17,18)15-4-2-3-14(5-6-15)8-7-12-13-10(16)9(8)11/h7H,2-6H2,1H3,(H,13,16)
InChIKeyTUAOCWYXDSFKLJ-UHFFFAOYSA-N
MW306.78 g/mol
LogP-0.10
Rot. Bonds2

About 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one

5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one (PubChem CID 134038856) has the molecular formula C10H15ClN4O3S and a molecular weight of 306.78 g/mol. Its IUPAC name is 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one
PubChem CID134038856
Molecular FormulaC10H15ClN4O3S
Molecular Weight306.78 g/mol
Exact Mass306.06
IUPAC Name5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one
SMILESCS(=O)(=O)N1CCCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C10H15ClN4O3S/c1-19(17,18)15-4-2-3-14(5-6-15)8-7-12-13-10(16)9(8)11/h7H,2-6H2,1H3,(H,13,16)
InChIKeyTUAOCWYXDSFKLJ-UHFFFAOYSA-N
XLogP-0.10
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.78
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one (CID 134038856) is 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one is CS(=O)(=O)N1CCCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one?
The InChIKey is TUAOCWYXDSFKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O3S/c1-19(17,18)15-4-2-3-14(5-6-15)8-7-12-13-10(16)9(8)11/h7H,2-6H2,1H3,(H,13,16).
What are the key properties of 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one?
5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one has a molecular weight of 306.78 g/mol, XLogP of -0.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 134038856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).