2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

C17H18BrN3O5S — CID 53006772

IUPAC2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1nc(S(=O)(=O)c2ccc(Br)cc2)ccc1=O)NCC1CCCO1
InChIInChI=1S/C17H18BrN3O5S/c18-12-3-5-14(6-4-12)27(24,25)16-7-8-17(23)21(20-16)11-15(22)19-10-13-2-1-9-26-13/h3-8,13H,1-2,9-11H2,(H,19,22)
InChIKeyFLMNTCDSCJEPPG-UHFFFAOYSA-N
MW456.32 g/mol
LogP1.13
Rot. Bonds6

About 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 53006772) has the molecular formula C17H18BrN3O5S and a molecular weight of 456.32 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID53006772
Molecular FormulaC17H18BrN3O5S
Molecular Weight456.32 g/mol
Exact Mass455.02
IUPAC Name2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1nc(S(=O)(=O)c2ccc(Br)cc2)ccc1=O)NCC1CCCO1
InChIInChI=1S/C17H18BrN3O5S/c18-12-3-5-14(6-4-12)27(24,25)16-7-8-17(23)21(20-16)11-15(22)19-10-13-2-1-9-26-13/h3-8,13H,1-2,9-11H2,(H,19,22)
InChIKeyFLMNTCDSCJEPPG-UHFFFAOYSA-N
XLogP1.13
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7663555
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7663548
2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7672128
2-[(4-bromophenyl)sulfonyl-cyclohexylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 2917382
2-(3-naphthalen-2-yl-6-oxopyridazin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7664292
N-[[(2S)-oxolan-2-yl]methyl]-2-[6-oxo-3-(3,4,5-trimethoxyphenyl)pyridazin-1-yl]acetamide
CID 7671768
N-[[(2S)-oxolan-2-yl]methyl]-2-[5-(4-pyrrolidin-1-ylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 1429464
N-[[(2R)-oxolan-2-yl]methyl]-2-[5-(4-pyrrolidin-1-ylsulfonylphenyl)tetrazol-2-yl]acetamide
CID 1429463
2-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 3224469
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 19525400
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 2978035
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126210808

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 53006772) is 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1nc(S(=O)(=O)c2ccc(Br)cc2)ccc1=O)NCC1CCCO1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is FLMNTCDSCJEPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O5S/c18-12-3-5-14(6-4-12)27(24,25)16-7-8-17(23)21(20-16)11-15(22)19-10-13-2-1-9-26-13/h3-8,13H,1-2,9-11H2,(H,19,22).
What are the key properties of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 456.32 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 53006772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).