2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid

C11H11BrClNO6S — CID 106605240

IUPAC2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrClNO6S/c12-7-5-6(1-2-8(7)13)21(19,20)14-9(11(17)18)3-4-10(15)16/h1-2,5,9,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyJASLAABJIPJPJJ-UHFFFAOYSA-N
MW400.63 g/mol
LogP1.70
Rot. Bonds7

About 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid

2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid (PubChem CID 106605240) has the molecular formula C11H11BrClNO6S and a molecular weight of 400.63 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
PubChem CID106605240
Molecular FormulaC11H11BrClNO6S
Molecular Weight400.63 g/mol
Exact Mass398.92
IUPAC Name2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CCC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C11H11BrClNO6S/c12-7-5-6(1-2-8(7)13)21(19,20)14-9(11(17)18)3-4-10(15)16/h1-2,5,9,14H,3-4H2,(H,15,16)(H,17,18)
InChIKeyJASLAABJIPJPJJ-UHFFFAOYSA-N
XLogP1.70
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]butanoic acid
CID 106605478
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2R)-5-amino-2-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935542
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pent-4-enoic acid
CID 106605598
(2S)-2-[(3-bromo-4-chlorophenyl)sulfonylamino]-4-methoxy-4-oxobutanoic acid
CID 106605388
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2S)-5-amino-2-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 104934647
(2S)-5-amino-2-[(4-bromo-3-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141460
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid (CID 106605240) is 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid is O=C(O)CCC(NS(=O)(=O)c1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid?
The InChIKey is JASLAABJIPJPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO6S/c12-7-5-6(1-2-8(7)13)21(19,20)14-9(11(17)18)3-4-10(15)16/h1-2,5,9,14H,3-4H2,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid?
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid has a molecular weight of 400.63 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 106605240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).