(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid

C19H17BrN2O6S — CID 67213928

IUPAC(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)c1ccccc1Br)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17BrN2O6S/c1-11(10-21-29(27,28)15-9-5-4-8-14(15)20)16(19(25)26)22-17(23)12-6-2-3-7-13(12)18(22)24/h2-9,11,16,21H,10H2,1H3,(H,25,26)/t11?,16-/m0/s1
InChIKeyXBDIRHGPQDXFOF-NBFOKTCDSA-N
MW481.32 g/mol
LogP2.11
Rot. Bonds7

About (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid

(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid (PubChem CID 67213928) has the molecular formula C19H17BrN2O6S and a molecular weight of 481.32 g/mol. Its IUPAC name is (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
PubChem CID67213928
Molecular FormulaC19H17BrN2O6S
Molecular Weight481.32 g/mol
Exact Mass480.00
IUPAC Name(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
SMILESCC(CNS(=O)(=O)c1ccccc1Br)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H17BrN2O6S/c1-11(10-21-29(27,28)15-9-5-4-8-14(15)20)16(19(25)26)22-17(23)12-6-2-3-7-13(12)18(22)24/h2-9,11,16,21H,10H2,1H3,(H,25,26)/t11?,16-/m0/s1
InChIKeyXBDIRHGPQDXFOF-NBFOKTCDSA-N
XLogP2.11
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid (CID 67213928) is (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid is CC(CNS(=O)(=O)c1ccccc1Br)[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid?
The InChIKey is XBDIRHGPQDXFOF-NBFOKTCDSA-N. The full InChI is InChI=1S/C19H17BrN2O6S/c1-11(10-21-29(27,28)15-9-5-4-8-14(15)20)16(19(25)26)22-17(23)12-6-2-3-7-13(12)18(22)24/h2-9,11,16,21H,10H2,1H3,(H,25,26)/t11?,16-/m0/s1.
What are the key properties of (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid?
(2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid has a molecular weight of 481.32 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-bromophenyl)sulfonylamino]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 67213928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).