methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate

C11H14BrNO4S — CID 60744572

IUPACmethyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO4S/c1-11(2,10(14)17-3)13-18(15,16)9-6-4-8(12)5-7-9/h4-7,13H,1-3H3
InChIKeyCPMCPNXHRFOOII-UHFFFAOYSA-N
MW336.21 g/mol
LogP1.68
Rot. Bonds4

About methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate

methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate (PubChem CID 60744572) has the molecular formula C11H14BrNO4S and a molecular weight of 336.21 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
PubChem CID60744572
Molecular FormulaC11H14BrNO4S
Molecular Weight336.21 g/mol
Exact Mass334.98
IUPAC Namemethyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H14BrNO4S/c1-11(2,10(14)17-3)13-18(15,16)9-6-4-8(12)5-7-9/h4-7,13H,1-3H3
InChIKeyCPMCPNXHRFOOII-UHFFFAOYSA-N
XLogP1.68
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-fluoro-4-methylphenyl)sulfonylamino]-2-methylpropanoate
CID 39655364
methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-2-methylpropanoate
CID 61059052
methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate
CID 47034929
4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65042475
methyl 2-[(4-bromophenyl)sulfonylamino]acetate
CID 669307
methyl 2-(4-bromophenyl)-3-hydroxy-2-methylpropanoate
CID 15881479
2-(4-bromophenoxy)-N-[4-(tert-butylsulfamoyl)phenyl]acetamide
CID 1015592
6-[(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfamoyl]pyridine-3-carboxylic acid
CID 63874134
2-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263769
N-(1-methoxy-2-methylpropan-2-yl)-4-methylbenzenesulfonamide
CID 869818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate?
The IUPAC name of methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate (CID 60744572) is methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate is COC(=O)C(C)(C)NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate?
The InChIKey is CPMCPNXHRFOOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO4S/c1-11(2,10(14)17-3)13-18(15,16)9-6-4-8(12)5-7-9/h4-7,13H,1-3H3.
What are the key properties of methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate?
methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate has a molecular weight of 336.21 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)sulfonylamino]-2-methylpropanoate is sourced from PubChem (CID 60744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).