2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine

C19H21BrCl2N8O4S — CID 162161701

IUPAC2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine
SMILESCc1ccc(S(=O)(=O)N=c2ccc(Cl)nn2CC(N)=O)cc1.NC(=O)CBr.Nc1ccc(Cl)nn1
InChIInChI=1S/C13H13ClN4O3S.C4H4ClN3.C2H4BrNO/c1-9-2-4-10(5-3-9)22(20,21)17-13-7-6-11(14)16-18(13)8-12(15)19;5-3-1-2-4(6)8-7-3;3-1-2(4)5/h2-7H,8H2,1H3,(H2,15,19);1-2H,(H2,6,8);1H2,(H2,4,5)
InChIKeyZMOLXYUOUNETHH-UHFFFAOYSA-N
MW608.31 g/mol
LogP1.20
Rot. Bonds5

About 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine

2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine (PubChem CID 162161701) has the molecular formula C19H21BrCl2N8O4S and a molecular weight of 608.31 g/mol. Its IUPAC name is 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine.

Molecular Properties

Compound Name2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine
PubChem CID162161701
Molecular FormulaC19H21BrCl2N8O4S
Molecular Weight608.31 g/mol
Exact Mass606.00
IUPAC Name2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine
SMILESCc1ccc(S(=O)(=O)N=c2ccc(Cl)nn2CC(N)=O)cc1.NC(=O)CBr.Nc1ccc(Cl)nn1
InChIInChI=1S/C13H13ClN4O3S.C4H4ClN3.C2H4BrNO/c1-9-2-4-10(5-3-9)22(20,21)17-13-7-6-11(14)16-18(13)8-12(15)19;5-3-1-2-4(6)8-7-3;3-1-2(4)5/h2-7H,8H2,1H3,(H2,15,19);1-2H,(H2,6,8);1H2,(H2,4,5)
InChIKeyZMOLXYUOUNETHH-UHFFFAOYSA-N
XLogP1.20
TPSA202.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine?
The IUPAC name of 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine (CID 162161701) is 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine.
What is the SMILES notation for 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine?
The canonical SMILES for 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine is Cc1ccc(S(=O)(=O)N=c2ccc(Cl)nn2CC(N)=O)cc1.NC(=O)CBr.Nc1ccc(Cl)nn1.
What is the InChIKey of 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine?
The InChIKey is ZMOLXYUOUNETHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3S.C4H4ClN3.C2H4BrNO/c1-9-2-4-10(5-3-9)22(20,21)17-13-7-6-11(14)16-18(13)8-12(15)19;5-3-1-2-4(6)8-7-3;3-1-2(4)5/h2-7H,8H2,1H3,(H2,15,19);1-2H,(H2,6,8);1H2,(H2,4,5).
What are the key properties of 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine?
2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine has a molecular weight of 608.31 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetamide;2-[3-chloro-6-(4-methylphenyl)sulfonyliminopyridazin-1-yl]acetamide;6-chloropyridazin-3-amine is sourced from PubChem (CID 162161701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).