2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid

C10H12N2O6S2 — CID 43235168

IUPAC2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
SMILESCN(C)S(=O)(=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O6S2/c1-11(2)20(17,18)7-3-4-9(19-6-10(13)14)8(5-7)12(15)16/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyGXQBMAKJYVIPEA-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.02
Rot. Bonds6

About 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid

2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid (PubChem CID 43235168) has the molecular formula C10H12N2O6S2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
PubChem CID43235168
Molecular FormulaC10H12N2O6S2
Molecular Weight320.35 g/mol
Exact Mass320.01
IUPAC Name2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid
SMILESCN(C)S(=O)(=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O6S2/c1-11(2)20(17,18)7-3-4-9(19-6-10(13)14)8(5-7)12(15)16/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyGXQBMAKJYVIPEA-UHFFFAOYSA-N
XLogP1.02
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
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

4-(1-hydroxypropan-2-ylsulfanyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 115701984
2-(4-iodo-2-nitrophenyl)sulfanylacetic acid
CID 66065651
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
2-[4-[(R)-methylsulfinyl]-2-nitrophenyl]sulfanylacetic acid
CID 11915938
N-[3-(dimethylsulfamoyl)phenyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 55343544
2-(4-formyl-2-nitrophenyl)sulfanylacetic acid
CID 597325
ethyl 2-[4-(dipropylsulfamoyl)-2-nitrophenyl]sulfanylacetate
CID 46371372
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]-2-nitrophenyl]sulfanylacetate
CID 26471860
4-(2-hydrazinyl-2-oxoethyl)sulfanyl-3-nitrobenzenesulfonamide
CID 5092729
N,N-dimethyl-3-nitro-4-(2-oxobutyl)benzenesulfonamide
CID 63198674
2-(2,4-dinitrophenyl)sulfanylacetic acid;[2-(2,4-dinitrophenyl)sulfanylacetyl]oxymethyl 2-(2,4-dinitrophenyl)sulfanylacetate;methanediol
CID 160925857
5-(dimethylsulfamoyl)-2-ethylsulfanylbenzoic acid
CID 61379170

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid (CID 43235168) is 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid is CN(C)S(=O)(=O)c1ccc(SCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid?
The InChIKey is GXQBMAKJYVIPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6S2/c1-11(2)20(17,18)7-3-4-9(19-6-10(13)14)8(5-7)12(15)16/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid?
2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid has a molecular weight of 320.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)-2-nitrophenyl]sulfanylacetic acid is sourced from PubChem (CID 43235168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).