methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate

C13H17Br2NO4S — CID 24867958

IUPACmethyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO4S/c1-8(2)6-11(13(17)20-3)16-21(18,19)12-7-9(14)4-5-10(12)15/h4-5,7-8,11,16H,6H2,1-3H3
InChIKeyOMHFXPLTUPGVFE-UHFFFAOYSA-N
MW443.16 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate

methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate (PubChem CID 24867958) has the molecular formula C13H17Br2NO4S and a molecular weight of 443.16 g/mol. Its IUPAC name is methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
PubChem CID24867958
Molecular FormulaC13H17Br2NO4S
Molecular Weight443.16 g/mol
Exact Mass440.92
IUPAC Namemethyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO4S/c1-8(2)6-11(13(17)20-3)16-21(18,19)12-7-9(14)4-5-10(12)15/h4-5,7-8,11,16H,6H2,1-3H3
InChIKeyOMHFXPLTUPGVFE-UHFFFAOYSA-N
XLogP3.08
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.16
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]-4-methylpentanoate
CID 61060736
2,5-dibromo-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61246459
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
CID 42080975
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
5-amino-2-[(2,5-dibromophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43084254
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
methyl 2-[(4-bromo-2-chlorophenyl)sulfonylamino]-3-hydroxypropanoate
CID 43405405
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
methyl 2-[[4-(bromomethyl)phenyl]sulfonylamino]-4-methylpentanoate
CID 65480621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate (CID 24867958) is methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate?
The InChIKey is OMHFXPLTUPGVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO4S/c1-8(2)6-11(13(17)20-3)16-21(18,19)12-7-9(14)4-5-10(12)15/h4-5,7-8,11,16H,6H2,1-3H3.
What are the key properties of methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate?
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate has a molecular weight of 443.16 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate is sourced from PubChem (CID 24867958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).