2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid

C10H13NO4S2 — CID 122068116

IUPAC2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid
SMILESCSc1ccccc1S(=O)(=O)NC(C)C(=O)O
InChIInChI=1S/C10H13NO4S2/c1-7(10(12)13)11-17(14,15)9-6-4-3-5-8(9)16-2/h3-7,11H,1-2H3,(H,12,13)
InChIKeyGIXOSTWZVUSPDY-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.16
Rot. Bonds5

About 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid

2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid (PubChem CID 122068116) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid
PubChem CID122068116
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid
SMILESCSc1ccccc1S(=O)(=O)NC(C)C(=O)O
InChIInChI=1S/C10H13NO4S2/c1-7(10(12)13)11-17(14,15)9-6-4-3-5-8(9)16-2/h3-7,11H,1-2H3,(H,12,13)
InChIKeyGIXOSTWZVUSPDY-UHFFFAOYSA-N
XLogP1.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 103862696
(2R)-2-[(3-chloro-2-fluorophenyl)sulfonylamino]propanoic acid
CID 54991248
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
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2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
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(2S)-2-(benzenesulfonamido)-N-(2-methylsulfanylphenyl)propanamide
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2-(1H-indol-3-ylsulfonylamino)propanoic acid
CID 82487562
(2S)-2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]propanoic acid
CID 142835559
2-(1,3-benzodioxol-4-ylsulfonylamino)propanoic acid
CID 122068088
(2S)-2-(pyridin-2-ylsulfonylamino)propanoic acid
CID 122069786
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
(2R)-2-[(2-chloro-5-fluorophenyl)sulfonylamino]propanoic acid
CID 103862701

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid (CID 122068116) is 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid is CSc1ccccc1S(=O)(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid?
The InChIKey is GIXOSTWZVUSPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-7(10(12)13)11-17(14,15)9-6-4-3-5-8(9)16-2/h3-7,11H,1-2H3,(H,12,13).
What are the key properties of 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid?
2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 122068116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).