2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid

C10H13NO4S2 — CID 54947268

IUPAC2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid
SMILESCSc1cccc(NS(=O)(=O)C(C)C(=O)O)c1
InChIInChI=1S/C10H13NO4S2/c1-7(10(12)13)17(14,15)11-8-4-3-5-9(6-8)16-2/h3-7,11H,1-2H3,(H,12,13)
InChIKeyJEOWWDFINKVZRR-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.62
Rot. Bonds5

About 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid

2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid (PubChem CID 54947268) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid
PubChem CID54947268
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid
SMILESCSc1cccc(NS(=O)(=O)C(C)C(=O)O)c1
InChIInChI=1S/C10H13NO4S2/c1-7(10(12)13)17(14,15)11-8-4-3-5-9(6-8)16-2/h3-7,11H,1-2H3,(H,12,13)
InChIKeyJEOWWDFINKVZRR-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-nitrophenyl)sulfamoyl]propanoic acid
CID 54947217
2-[[4-fluoro-3-(trifluoromethyl)phenyl]sulfamoyl]propanoic acid
CID 61457742
2-[[3-(tetrazol-1-yl)phenyl]sulfamoyl]propanoic acid
CID 61454990
(2S)-2-(benzenesulfonamido)-N-(3-methylsulfanylphenyl)propanamide
CID 1254729
(2S)-3-methyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61181842
2-(pyridin-4-ylsulfamoyl)propanoic acid
CID 61454432
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
(2S,3R)-3-hydroxy-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 104965710
3-acetyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2486497
2-methyl-5-[(3-methylsulfanylphenyl)carbamoylamino]pentanoic acid
CID 104686088
2-[(4-carbamoyl-3-chlorophenyl)sulfamoyl]propanoic acid
CID 61454806

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid (CID 54947268) is 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid is CSc1cccc(NS(=O)(=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid?
The InChIKey is JEOWWDFINKVZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-7(10(12)13)17(14,15)11-8-4-3-5-9(6-8)16-2/h3-7,11H,1-2H3,(H,12,13).
What are the key properties of 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid?
2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylsulfanylphenyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 54947268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).