(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid

C9H9Cl2NO4S — CID 697940

IUPAC(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C9H9Cl2NO4S/c1-5(9(13)14)12-17(15,16)8-6(10)3-2-4-7(8)11/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyPAUBDKVONJBMDJ-YFKPBYRVSA-N
MW298.15 g/mol
LogP1.74
Rot. Bonds4

About (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid

(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid (PubChem CID 697940) has the molecular formula C9H9Cl2NO4S and a molecular weight of 298.15 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
PubChem CID697940
Molecular FormulaC9H9Cl2NO4S
Molecular Weight298.15 g/mol
Exact Mass296.96
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C9H9Cl2NO4S/c1-5(9(13)14)12-17(15,16)8-6(10)3-2-4-7(8)11/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1
InChIKeyPAUBDKVONJBMDJ-YFKPBYRVSA-N
XLogP1.74
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-Dichloro-benzenesulfonylamino)-acetic acid
CID 697935
2-(3-Chlorobenzenesulfonamido)acetic acid
CID 2442124
2-Benzenesulfonamidopropanoic acid
CID 362838
2-(4-Chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
CID 4339703
N-(4-Chlorobenzene-1-sulfonyl)alanine
CID 362749
2-(4-Chlorobenzenesulfonamido)acetic acid
CID 737466
(S)-2-(phenylsulfonamido)propanoic acid
CID 7114743
6-{[(2,6-Dichlorophenyl)sulfonyl]amino}hexanoic acid
CID 1582763
(2R)-2-benzenesulfonamidopropanoic acid
CID 7063267
3-(4-Chlorobenzenesulfonamido)propanoic acid
CID 823000
3-(2-Chlorobenzenesulfonamido)propanoic acid
CID 2094179
2-(2,6-Dichlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid
CID 3496411

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid (CID 697940) is (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
The InChIKey is PAUBDKVONJBMDJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H9Cl2NO4S/c1-5(9(13)14)12-17(15,16)8-6(10)3-2-4-7(8)11/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid?
(2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid has a molecular weight of 298.15 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 697940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).