(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid

C11H11F2NO6S — CID 61144131

IUPAC(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H11F2NO6S/c12-6-1-3-9(7(13)5-6)21(19,20)14-8(11(17)18)2-4-10(15)16/h1,3,5,8,14H,2,4H2,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyWPOLNPBIBGFQRD-QMMMGPOBSA-N
MW323.27 g/mol
LogP0.56
Rot. Bonds7

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

(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid (PubChem CID 61144131) has the molecular formula C11H11F2NO6S and a molecular weight of 323.27 g/mol. Its IUPAC name is (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
PubChem CID61144131
Molecular FormulaC11H11F2NO6S
Molecular Weight323.27 g/mol
Exact Mass323.03
IUPAC Name(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C11H11F2NO6S/c12-6-1-3-9(7(13)5-6)21(19,20)14-8(11(17)18)2-4-10(15)16/h1,3,5,8,14H,2,4H2,(H,15,16)(H,17,18)/t8-/m0/s1
InChIKeyWPOLNPBIBGFQRD-QMMMGPOBSA-N
XLogP0.56
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3,5-difluorophenyl)sulfonylamino]pentanedioic acid
CID 61144143
(2S)-5-amino-2-[(2,5-difluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141194
5-amino-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 43245034
(2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]pentanoic acid
CID 93331448
(2S)-2-[(4-bromo-2-fluorophenyl)sulfonylamino]pentanoic acid
CID 104934862
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]pentanedioic acid
CID 61144002
(2S)-2-[(4-fluoro-2-methylphenyl)sulfonylamino]hexanoic acid
CID 104934769
(2R)-2-[(2,4-difluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 2123699
2-[(5-fluoro-2-methylphenyl)sulfonylamino]pentanoic acid
CID 43631259
(2R)-2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 104906639
2-[(4-chloro-2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43091490
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid (CID 61144131) is (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid is O=C(O)CC[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid?
The InChIKey is WPOLNPBIBGFQRD-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11F2NO6S/c12-6-1-3-9(7(13)5-6)21(19,20)14-8(11(17)18)2-4-10(15)16/h1,3,5,8,14H,2,4H2,(H,15,16)(H,17,18)/t8-/m0/s1.
What are the key properties of (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid?
(2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid has a molecular weight of 323.27 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,4-difluorophenyl)sulfonylamino]pentanedioic acid is sourced from PubChem (CID 61144131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).