(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid

C10H9Br2NO6S — CID 42080975

IUPAC(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C10H9Br2NO6S/c11-5-1-2-6(12)8(3-5)20(18,19)13-7(10(16)17)4-9(14)15/h1-3,7,13H,4H2,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyQHMULILFQFNFLV-SSDOTTSWSA-N
MW431.06 g/mol
LogP1.42
Rot. Bonds6

About (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid

(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid (PubChem CID 42080975) has the molecular formula C10H9Br2NO6S and a molecular weight of 431.06 g/mol. Its IUPAC name is (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
PubChem CID42080975
Molecular FormulaC10H9Br2NO6S
Molecular Weight431.06 g/mol
Exact Mass428.85
IUPAC Name(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
SMILESO=C(O)C[C@@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C10H9Br2NO6S/c11-5-1-2-6(12)8(3-5)20(18,19)13-7(10(16)17)4-9(14)15/h1-3,7,13H,4H2,(H,14,15)(H,16,17)/t7-/m1/s1
InChIKeyQHMULILFQFNFLV-SSDOTTSWSA-N
XLogP1.42
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.06
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]butanedioic acid
CID 78907344
5-amino-2-[(2,5-dibromophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43084254
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
methyl 2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoate
CID 24867958
4-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-oxobutanoic acid
CID 43084164
(2S)-2-[(2,4-dichlorophenyl)sulfonylamino]butanedioic acid
CID 154863455
2-[(2-chlorophenyl)sulfonylamino]butanedioic acid
CID 71628754
2-[(2-fluorophenyl)sulfonylamino]butanedioic acid
CID 71628755

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid?
The IUPAC name of (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid (CID 42080975) is (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid.
What is the SMILES notation for (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid?
The canonical SMILES for (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid is O=C(O)C[C@@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid?
The InChIKey is QHMULILFQFNFLV-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H9Br2NO6S/c11-5-1-2-6(12)8(3-5)20(18,19)13-7(10(16)17)4-9(14)15/h1-3,7,13H,4H2,(H,14,15)(H,16,17)/t7-/m1/s1.
What are the key properties of (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid?
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid has a molecular weight of 431.06 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid is sourced from PubChem (CID 42080975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).