2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid

C12H14BrNO6S — CID 164665320

IUPAC2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid
SMILESCC(C)(CNS(=O)(=O)c1ccc(Br)cc1)OC(=O)C(=O)O
InChIInChI=1S/C12H14BrNO6S/c1-12(2,20-11(17)10(15)16)7-14-21(18,19)9-5-3-8(13)4-6-9/h3-6,14H,7H2,1-2H3,(H,15,16)
InChIKeyJSEWCWNFAQKKGE-UHFFFAOYSA-N
MW380.22 g/mol
LogP1.13
Rot. Bonds5

About 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid

2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid (PubChem CID 164665320) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid
PubChem CID164665320
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid
SMILESCC(C)(CNS(=O)(=O)c1ccc(Br)cc1)OC(=O)C(=O)O
InChIInChI=1S/C12H14BrNO6S/c1-12(2,20-11(17)10(15)16)7-14-21(18,19)9-5-3-8(13)4-6-9/h3-6,14H,7H2,1-2H3,(H,15,16)
InChIKeyJSEWCWNFAQKKGE-UHFFFAOYSA-N
XLogP1.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
CID 95368070
tert-butyl N-[7-[(4-bromophenyl)sulfonylamino]heptyl]carbamate
CID 164863853
4-bromo-N-(4-methoxy-2,2-dimethylbutyl)benzenesulfonamide
CID 113434225
4-bromo-N-[(2S)-2-cyclopropyl-2-hydroxypropyl]benzenesulfonamide
CID 94909084
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
4-bromo-N-(2-methyl-2-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 112504851
4-bromo-N-[2-(4-fluorophenyl)-2-methylpropyl]benzenesulfonamide
CID 113090353
2-[(4-bromophenyl)sulfonylamino]ethylcarbamic acid
CID 68632814
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
4-bromo-N-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 64996479
N-(2-hydroxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 65112797
3-[(4-bromophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168161

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid (CID 164665320) is 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid is CC(C)(CNS(=O)(=O)c1ccc(Br)cc1)OC(=O)C(=O)O.
What is the InChIKey of 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid?
The InChIKey is JSEWCWNFAQKKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-12(2,20-11(17)10(15)16)7-14-21(18,19)9-5-3-8(13)4-6-9/h3-6,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid?
2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid has a molecular weight of 380.22 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)sulfonylamino]-2-methylpropan-2-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 164665320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).