6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one

C14H15BrN2O3S — CID 156684541

IUPAC6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(CS(=O)(=O)c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C14H15BrN2O3S/c1-10(2)17-14(18)8-5-12(16-17)9-21(19,20)13-6-3-11(15)4-7-13/h3-8,10H,9H2,1-2H3
InChIKeyKEPVKJKQYCIALC-UHFFFAOYSA-N
MW371.26 g/mol
LogP2.56
Rot. Bonds4

About 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one

6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one (PubChem CID 156684541) has the molecular formula C14H15BrN2O3S and a molecular weight of 371.26 g/mol. Its IUPAC name is 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one
PubChem CID156684541
Molecular FormulaC14H15BrN2O3S
Molecular Weight371.26 g/mol
Exact Mass370.00
IUPAC Name6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1nc(CS(=O)(=O)c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C14H15BrN2O3S/c1-10(2)17-14(18)8-5-12(16-17)9-21(19,20)13-6-3-11(15)4-7-13/h3-8,10H,9H2,1-2H3
InChIKeyKEPVKJKQYCIALC-UHFFFAOYSA-N
XLogP2.56
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one (CID 156684541) is 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one is CC(C)n1nc(CS(=O)(=O)c2ccc(Br)cc2)ccc1=O.
What is the InChIKey of 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is KEPVKJKQYCIALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3S/c1-10(2)17-14(18)8-5-12(16-17)9-21(19,20)13-6-3-11(15)4-7-13/h3-8,10H,9H2,1-2H3.
What are the key properties of 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one?
6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 371.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-bromophenyl)sulfonylmethyl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 156684541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).