2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid

C10H12N2O6S2 — CID 43386228

IUPAC2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
SMILESCNS(=O)(=O)c1ccc(SC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O6S2/c1-6(10(13)14)19-9-4-3-7(20(17,18)11-2)5-8(9)12(15)16/h3-6,11H,1-2H3,(H,13,14)
InChIKeyMGRHEDGEAOSADP-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.07
Rot. Bonds6

About 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid

2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid (PubChem CID 43386228) has the molecular formula C10H12N2O6S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
PubChem CID43386228
Molecular FormulaC10H12N2O6S2
Molecular Weight320.35 g/mol
Exact Mass320.01
IUPAC Name2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid
SMILESCNS(=O)(=O)c1ccc(SC(C)C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O6S2/c1-6(10(13)14)19-9-4-3-7(20(17,18)11-2)5-8(9)12(15)16/h3-6,11H,1-2H3,(H,13,14)
InChIKeyMGRHEDGEAOSADP-UHFFFAOYSA-N
XLogP1.07
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[4-(methylsulfamoyl)-2-nitroanilino]propanoic acid
CID 120964478
4-(3-hydroxybutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63205723
2-[(3-fluoro-4-nitrophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 82846398
(2S)-2-[4-(methylsulfamoyl)-2-nitroanilino]hexanoic acid
CID 122063020
4-(3-aminobutan-2-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197939
4-butan-2-yloxy-N-methyl-3-nitrobenzenesulfonamide
CID 70649088
3-[(3-fluoro-4-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 82844659
4-[(2,5-dimethylphenyl)methylsulfanyl]-N-methyl-3-nitrobenzenesulfonamide
CID 133291800
2-[5-(ethylcarbamoyl)-2-nitrophenyl]sulfanylpropanoic acid
CID 82988613
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
4-[4-(methylsulfamoyl)-2-nitroanilino]butanoic acid
CID 43386266

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid (CID 43386228) is 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid is CNS(=O)(=O)c1ccc(SC(C)C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
The InChIKey is MGRHEDGEAOSADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S2/c1-6(10(13)14)19-9-4-3-7(20(17,18)11-2)5-8(9)12(15)16/h3-6,11H,1-2H3,(H,13,14).
What are the key properties of 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid?
2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylsulfamoyl)-2-nitrophenyl]sulfanylpropanoic acid is sourced from PubChem (CID 43386228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).