methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate

C12H16BrNO4S — CID 113219262

IUPACmethyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)CC(C)NS(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H16BrNO4S/c1-8-4-5-10(13)7-11(8)19(16,17)14-9(2)6-12(15)18-3/h4-5,7,9,14H,6H2,1-3H3
InChIKeyIBPPYRIFACYCKM-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.99
Rot. Bonds5

About methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate

methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate (PubChem CID 113219262) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate
PubChem CID113219262
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Namemethyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate
SMILESCOC(=O)CC(C)NS(=O)(=O)c1cc(Br)ccc1C
InChIInChI=1S/C12H16BrNO4S/c1-8-4-5-10(13)7-11(8)19(16,17)14-9(2)6-12(15)18-3/h4-5,7,9,14H,6H2,1-3H3
InChIKeyIBPPYRIFACYCKM-UHFFFAOYSA-N
XLogP1.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711
(2R)-2-[(5-bromo-2-methylphenyl)sulfonylamino]propanoic acid
CID 54991350
N'-(5-bromo-2-methylphenyl)sulfonyl-3-methylbutanehydrazide
CID 8518022
5-bromo-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102697631
5-bromo-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 8777819
5-bromo-N-[(2S)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 83029794
5-bromo-2-methyl-N-[2-(methylamino)propyl]benzenesulfonamide
CID 120824478
N-(1-amino-4-methylpentan-2-yl)-5-bromo-2-methylbenzenesulfonamide;hydrochloride
CID 119983067
5-bromo-N-(4-hydroxybutan-2-yl)-2-methoxybenzenesulfonamide
CID 113318211
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934720
2-[(5-bromo-2-methylphenyl)sulfonylamino]acetic acid
CID 43240842
methyl 3-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]-4-methylbenzoate
CID 39999060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate (CID 113219262) is methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate is COC(=O)CC(C)NS(=O)(=O)c1cc(Br)ccc1C.
What is the InChIKey of methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate?
The InChIKey is IBPPYRIFACYCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8-4-5-10(13)7-11(8)19(16,17)14-9(2)6-12(15)18-3/h4-5,7,9,14H,6H2,1-3H3.
What are the key properties of methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate?
methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate has a molecular weight of 350.23 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 113219262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).