methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate

C18H18BrN3O6S — CID 87813705

IUPACmethyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)CBr)cn2)cc1
InChIInChI=1S/C18H18BrN3O6S/c1-28-18(25)9-8-17(24)21-13-3-5-14(6-4-13)29(26,27)22-16-7-2-12(11-20-16)15(23)10-19/h2-7,11H,8-10H2,1H3,(H,20,22)(H,21,24)
InChIKeyMMZJHGLJSNSNAY-UHFFFAOYSA-N
MW484.33 g/mol
LogP2.35
Rot. Bonds9

About methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate

methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate (PubChem CID 87813705) has the molecular formula C18H18BrN3O6S and a molecular weight of 484.33 g/mol. Its IUPAC name is methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate
PubChem CID87813705
Molecular FormulaC18H18BrN3O6S
Molecular Weight484.33 g/mol
Exact Mass483.01
IUPAC Namemethyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)CBr)cn2)cc1
InChIInChI=1S/C18H18BrN3O6S/c1-28-18(25)9-8-17(24)21-13-3-5-14(6-4-13)29(26,27)22-16-7-2-12(11-20-16)15(23)10-19/h2-7,11H,8-10H2,1H3,(H,20,22)(H,21,24)
InChIKeyMMZJHGLJSNSNAY-UHFFFAOYSA-N
XLogP2.35
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 4-[4-(tert-butylsulfamoyl)anilino]-4-oxobutanoate
CID 5199846
methyl 4-oxo-4-(4-sulfamoylanilino)butanoate
CID 721949
4-(4-methoxyphenyl)-4-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 108796477
N-[5-(2-bromoacetyl)-2-pyridinyl]-4-(3-morpholin-4-ylpropoxy)benzenesulfonamide
CID 131738515
methyl 4-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 4660134
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
2-methoxyethyl 4-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]-4-oxobutanoate
CID 17339082
methyl 4-[[5-[(E)-N'-hydroxycarbamimidoyl]-2-pyridinyl]amino]-4-oxobutanoate
CID 131735591
N-(5-acetyl-2-pyridinyl)-4-(2-methoxyethoxy)benzenesulfonamide
CID 69401317
N-[4-[(5-amino-2-pyridinyl)sulfamoyl]phenyl]acetamide
CID 43328729
2-phenylethyl 4-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]anilino]-4-oxobutanoate
CID 54782879
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate (CID 87813705) is methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)CBr)cn2)cc1.
What is the InChIKey of methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate?
The InChIKey is MMZJHGLJSNSNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O6S/c1-28-18(25)9-8-17(24)21-13-3-5-14(6-4-13)29(26,27)22-16-7-2-12(11-20-16)15(23)10-19/h2-7,11H,8-10H2,1H3,(H,20,22)(H,21,24).
What are the key properties of methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate?
methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate has a molecular weight of 484.33 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[5-(2-bromoacetyl)-2-pyridinyl]sulfamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 87813705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).