[(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C19H17BrN2O6S — CID 75987141

IUPAC[(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)ONS(=O)(=O)c1ccccc1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17BrN2O6S/c1-11(2)16(22-17(23)12-7-3-4-8-13(12)18(22)24)19(25)28-21-29(26,27)15-10-6-5-9-14(15)20/h3-11,16,21H,1-2H3
InChIKeyZFMBNLXLHTULAB-UHFFFAOYSA-N
MW481.32 g/mol
LogP2.51
Rot. Bonds6

About [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

[(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 75987141) has the molecular formula C19H17BrN2O6S and a molecular weight of 481.32 g/mol. Its IUPAC name is [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name[(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID75987141
Molecular FormulaC19H17BrN2O6S
Molecular Weight481.32 g/mol
Exact Mass480.00
IUPAC Name[(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)C(C(=O)ONS(=O)(=O)c1ccccc1Br)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17BrN2O6S/c1-11(2)16(22-17(23)12-7-3-4-8-13(12)18(22)24)19(25)28-21-29(26,27)15-10-6-5-9-14(15)20/h3-11,16,21H,1-2H3
InChIKeyZFMBNLXLHTULAB-UHFFFAOYSA-N
XLogP2.51
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 75987141) is [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)C(C(=O)ONS(=O)(=O)c1ccccc1Br)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is ZFMBNLXLHTULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O6S/c1-11(2)16(22-17(23)12-7-3-4-8-13(12)18(22)24)19(25)28-21-29(26,27)15-10-6-5-9-14(15)20/h3-11,16,21H,1-2H3.
What are the key properties of [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
[(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 481.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-bromophenyl)sulfonylamino] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 75987141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).