methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate

C12H16BrNO4S — CID 3680646

IUPACmethyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cccc(Br)c1)C(C)C
InChIInChI=1S/C12H16BrNO4S/c1-8(2)11(12(15)18-3)14-19(16,17)10-6-4-5-9(13)7-10/h4-8,11,14H,1-3H3
InChIKeyCBDYBSVYLMUJOD-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.92
Rot. Bonds5

About methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate

methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 3680646) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID3680646
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Namemethyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cccc(Br)c1)C(C)C
InChIInChI=1S/C12H16BrNO4S/c1-8(2)11(12(15)18-3)14-19(16,17)10-6-4-5-9(13)7-10/h4-8,11,14H,1-3H3
InChIKeyCBDYBSVYLMUJOD-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
methyl (2R)-3-methyl-2-[(3-nitrophenyl)sulfonylamino]butanoate
CID 10914072
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
methyl 2-[(4-amino-3-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 81440799
methyl 2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-3-methylbutanoate
CID 3863990
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64642680
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate (CID 3680646) is methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1cccc(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is CBDYBSVYLMUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8(2)11(12(15)18-3)14-19(16,17)10-6-4-5-9(13)7-10/h4-8,11,14H,1-3H3.
What are the key properties of methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 350.23 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 3680646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).