2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid

C19H22N2O6S2 — CID 56508487

IUPAC2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(SC(=O)N(C)C)c2)c(C)c1OCC(=O)O
InChIInChI=1S/C19H22N2O6S2/c1-12-8-9-16(13(2)18(12)27-11-17(22)23)29(25,26)20-14-6-5-7-15(10-14)28-19(24)21(3)4/h5-10,20H,11H2,1-4H3,(H,22,23)
InChIKeyKKZXPLVVRYAISF-UHFFFAOYSA-N
MW438.53 g/mol
LogP3.34
Rot. Bonds7

About 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid

2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid (PubChem CID 56508487) has the molecular formula C19H22N2O6S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid
PubChem CID56508487
Molecular FormulaC19H22N2O6S2
Molecular Weight438.53 g/mol
Exact Mass438.09
IUPAC Name2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(SC(=O)N(C)C)c2)c(C)c1OCC(=O)O
InChIInChI=1S/C19H22N2O6S2/c1-12-8-9-16(13(2)18(12)27-11-17(22)23)29(25,26)20-14-6-5-7-15(10-14)28-19(24)21(3)4/h5-10,20H,11H2,1-4H3,(H,22,23)
InChIKeyKKZXPLVVRYAISF-UHFFFAOYSA-N
XLogP3.34
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-4-fluorobenzoate
CID 56508103
4-methyl-3-[(3-methylsulfanylphenyl)sulfamoyl]benzoic acid
CID 25335355
S-[3-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonylamino]phenyl] N,N-dimethylcarbamothioate
CID 56506575
2-[3-[(2-ethylphenyl)sulfonylamino]phenoxy]acetic acid
CID 70066284
2,4-dimethyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 2089878
3-amino-2-methyl-N-(3-methylsulfanylphenyl)benzenesulfonamide
CID 28550882
2-[3-[[butyl(methyl)sulfamoyl]amino]phenoxy]acetic acid
CID 61058722
N,N-dimethyl-3-[(2,4,5-trimethylphenyl)sulfonylamino]benzamide
CID 171822680
N-(3-acetylphenyl)-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 95969889
3-(carboxymethoxy)-5-[3-(ethylsulfonylamino)phenyl]-4-methylthiophene-2-carboxylic acid
CID 68833726
4-methyl-N-(3-methylsulfanylphenyl)-3-(phenylsulfamoyl)benzamide
CID 1252501
3-[(5-bromo-2-methylphenyl)sulfonylamino]-N,N-dimethylbenzamide
CID 24629318

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid?
The IUPAC name of 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid (CID 56508487) is 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid?
The canonical SMILES for 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid is Cc1ccc(S(=O)(=O)Nc2cccc(SC(=O)N(C)C)c2)c(C)c1OCC(=O)O.
What is the InChIKey of 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid?
The InChIKey is KKZXPLVVRYAISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S2/c1-12-8-9-16(13(2)18(12)27-11-17(22)23)29(25,26)20-14-6-5-7-15(10-14)28-19(24)21(3)4/h5-10,20H,11H2,1-4H3,(H,22,23).
What are the key properties of 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid?
2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(dimethylcarbamoylsulfanyl)phenyl]sulfamoyl]-2,6-dimethylphenoxy]acetic acid is sourced from PubChem (CID 56508487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).