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

C16H18BrN3O4S — CID 95071817

IUPAC2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1nc(S(=O)(=O)c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C16H18BrN3O4S/c1-3-11(2)18-14(21)10-20-16(22)9-8-15(19-20)25(23,24)13-6-4-12(17)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyUNWRRUJOHHVKIC-NSHDSACASA-N
MW428.31 g/mol
LogP1.75
Rot. Bonds6

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

2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide (PubChem CID 95071817) has the molecular formula C16H18BrN3O4S and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide
PubChem CID95071817
Molecular FormulaC16H18BrN3O4S
Molecular Weight428.31 g/mol
Exact Mass427.02
IUPAC Name2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide
SMILESCC[C@H](C)NC(=O)Cn1nc(S(=O)(=O)c2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C16H18BrN3O4S/c1-3-11(2)18-14(21)10-20-16(22)9-8-15(19-20)25(23,24)13-6-4-12(17)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyUNWRRUJOHHVKIC-NSHDSACASA-N
XLogP1.75
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide?
The IUPAC name of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide (CID 95071817) is 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide is CC[C@H](C)NC(=O)Cn1nc(S(=O)(=O)c2ccc(Br)cc2)ccc1=O.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide?
The InChIKey is UNWRRUJOHHVKIC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrN3O4S/c1-3-11(2)18-14(21)10-20-16(22)9-8-15(19-20)25(23,24)13-6-4-12(17)5-7-13/h4-9,11H,3,10H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide?
2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide has a molecular weight of 428.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfonyl-6-oxopyridazin-1-yl]-N-[(2S)-butan-2-yl]acetamide is sourced from PubChem (CID 95071817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).