(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid

C11H12BrNO6S — CID 25198912

IUPAC(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO6S/c12-7-1-3-8(4-2-7)20(18,19)13-9(11(16)17)5-6-10(14)15/h1-4,9,13H,5-6H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyCYMGKIYLVZCIJI-VIFPVBQESA-N
MW366.19 g/mol
LogP1.05
Rot. Bonds7

About (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid

(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid (PubChem CID 25198912) has the molecular formula C11H12BrNO6S and a molecular weight of 366.19 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
PubChem CID25198912
Molecular FormulaC11H12BrNO6S
Molecular Weight366.19 g/mol
Exact Mass364.96
IUPAC Name(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C11H12BrNO6S/c12-7-1-3-8(4-2-7)20(18,19)13-9(11(16)17)5-6-10(14)15/h1-4,9,13H,5-6H2,(H,14,15)(H,16,17)/t9-/m0/s1
InChIKeyCYMGKIYLVZCIJI-VIFPVBQESA-N
XLogP1.05
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
2-[(3-bromo-4-chlorophenyl)sulfonylamino]pentanedioic acid
CID 106605240
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144143
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
lithium (2S)-5-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-oxopentanoate
CID 171479381
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid (CID 25198912) is (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid?
The InChIKey is CYMGKIYLVZCIJI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrNO6S/c12-7-1-3-8(4-2-7)20(18,19)13-9(11(16)17)5-6-10(14)15/h1-4,9,13H,5-6H2,(H,14,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid?
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid has a molecular weight of 366.19 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 25198912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).