2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid

C11H16N2O6S2 — CID 119241802

IUPAC2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCSCC(=O)O)o1
InChIInChI=1S/C11H16N2O6S2/c1-13(2)21(17,18)10-4-3-8(19-10)11(16)12-5-6-20-7-9(14)15/h3-4H,5-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyCKZDJDWIOQVFKF-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.08
Rot. Bonds8

About 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119241802) has the molecular formula C11H16N2O6S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID119241802
Molecular FormulaC11H16N2O6S2
Molecular Weight336.39 g/mol
Exact Mass336.04
IUPAC Name2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCCSCC(=O)O)o1
InChIInChI=1S/C11H16N2O6S2/c1-13(2)21(17,18)10-4-3-8(19-10)11(16)12-5-6-20-7-9(14)15/h3-4H,5-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyCKZDJDWIOQVFKF-UHFFFAOYSA-N
XLogP0.08
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]hexanoic acid
CID 119219853
2-[2-[(5-methylsulfanylfuran-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241464
5-(dimethylsulfamoyl)-N-(2-hydroxypropyl)furan-2-carboxamide
CID 43427872
N-(2-methylsulfanylethyl)-5-methylsulfonylfuran-2-carboxamide
CID 86944148
5-(dimethylsulfamoyl)-N-(2-hydroxy-4-methylpentyl)furan-2-carboxamide
CID 103771245
5-(dimethylsulfamoyl)-N-[(2-methylpropan-2-yl)oxy]furan-2-carboxamide
CID 82725711
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-2-methylpentanoic acid
CID 119192017
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]-propan-2-ylamino]acetic acid
CID 60832389
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 43353960
(2R)-2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 79009314
2-[4-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]phenyl]-2-methylpropanoic acid
CID 119254007
2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]-4-hydroxybutanoic acid
CID 61243288

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid (CID 119241802) is 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid is CN(C)S(=O)(=O)c1ccc(C(=O)NCCSCC(=O)O)o1.
What is the InChIKey of 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is CKZDJDWIOQVFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6S2/c1-13(2)21(17,18)10-4-3-8(19-10)11(16)12-5-6-20-7-9(14)15/h3-4H,5-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 336.39 g/mol, XLogP of 0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(dimethylsulfamoyl)furan-2-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119241802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).