5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide

C13H20N2O3S2 — CID 91662631

IUPAC5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)o1
InChIInChI=1S/C13H20N2O3S2/c1-13(2,10-14)7-8-19-9-11-5-6-12(18-11)20(16,17)15(3)4/h5-6H,7-9H2,1-4H3
InChIKeyNNLJRKSINMWLEA-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.70
Rot. Bonds7

About 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide

5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide (PubChem CID 91662631) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide.

Molecular Properties

Compound Name5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide
PubChem CID91662631
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)o1
InChIInChI=1S/C13H20N2O3S2/c1-13(2,10-14)7-8-19-9-11-5-6-12(18-11)20(16,17)15(3)4/h5-6H,7-9H2,1-4H3
InChIKeyNNLJRKSINMWLEA-UHFFFAOYSA-N
XLogP2.70
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(dimethylsulfamoyl)furan-2-yl]methylsulfanyl]-N-methyl-N-propan-2-ylacetamide
CID 53582057
N-tert-butyl-2-[[5-(dimethylsulfamoyl)furan-2-yl]methylsulfanyl]acetamide
CID 53597461
2-[[5-(dimethylsulfamoyl)furan-2-yl]methylsulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 72025613
5-(cyclopentylsulfonylmethyl)-N,N-dimethylfuran-2-sulfonamide
CID 71878288
5-cyano-N,N-dimethylfuran-2-sulfonamide
CID 39733385
N,N-dimethyl-5-(3-methylbut-2-enylsulfonylmethyl)furan-2-sulfonamide
CID 48420020
1-[5-(2-Butoxyethylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine
CID 56429475
2-[[5-(dimethylsulfamoyl)furan-2-yl]methylsulfanyl]-N-methylacetamide
CID 60615522
1-[5-(3-Methylbut-2-enylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine
CID 71883836
5-(but-2-enylsulfanylmethyl)-N,N-dimethylfuran-2-sulfonamide
CID 72020621
1-[5-(Cyclopentylsulfonylmethyl)furan-2-yl]sulfonylpyrrolidine
CID 72021156
1-[5-(Ethylsulfinylmethyl)furan-2-yl]sulfonylpyrrolidine
CID 75378915

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide?
The IUPAC name of 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide (CID 91662631) is 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide.
What is the SMILES notation for 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide?
The canonical SMILES for 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide is CN(C)S(=O)(=O)c1ccc(CSCCC(C)(C)C#N)o1.
What is the InChIKey of 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide?
The InChIKey is NNLJRKSINMWLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-13(2,10-14)7-8-19-9-11-5-6-12(18-11)20(16,17)15(3)4/h5-6H,7-9H2,1-4H3.
What are the key properties of 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide?
5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide has a molecular weight of 316.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-3-methylbutyl)sulfanylmethyl]-N,N-dimethylfuran-2-sulfonamide is sourced from PubChem (CID 91662631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).