(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid

C11H11Br2NO6S — CID 61144002

IUPAC(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C11H11Br2NO6S/c12-6-1-2-7(13)9(5-6)21(19,20)14-8(11(17)18)3-4-10(15)16/h1-2,5,8,14H,3-4H2,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyMIJJEWKGZGHAJT-QMMMGPOBSA-N
MW445.09 g/mol
LogP1.81
Rot. Bonds7

About (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid

(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid (PubChem CID 61144002) has the molecular formula C11H11Br2NO6S and a molecular weight of 445.09 g/mol. Its IUPAC name is (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
PubChem CID61144002
Molecular FormulaC11H11Br2NO6S
Molecular Weight445.09 g/mol
Exact Mass442.87
IUPAC Name(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C11H11Br2NO6S/c12-6-1-2-7(13)9(5-6)21(19,20)14-8(11(17)18)3-4-10(15)16/h1-2,5,8,14H,3-4H2,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyMIJJEWKGZGHAJT-QMMMGPOBSA-N
XLogP1.81
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.09
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[(2,5-dibromophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43084254
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]butanedioic acid
CID 42080975
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
(2R)-5-amino-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 28829198
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144131
(2S)-2-[(5-bromo-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934720
2-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid (CID 61144002) is (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)c1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid?
The InChIKey is MIJJEWKGZGHAJT-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11Br2NO6S/c12-6-1-2-7(13)9(5-6)21(19,20)14-8(11(17)18)3-4-10(15)16/h1-2,5,8,14H,3-4H2,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid?
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid has a molecular weight of 445.09 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 61144002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).