2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile

C13H12N2O3S — CID 11242857

IUPAC2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile
SMILESCc1c(-c2cccc(S(C)(=O)=O)c2)oc(N)c1C#N
InChIInChI=1S/C13H12N2O3S/c1-8-11(7-14)13(15)18-12(8)9-4-3-5-10(6-9)19(2,16)17/h3-6H,15H2,1-2H3
InChIKeyOIKNTFXTEKOZPJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.11
Rot. Bonds2

About 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile

2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile (PubChem CID 11242857) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile
PubChem CID11242857
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile
SMILESCc1c(-c2cccc(S(C)(=O)=O)c2)oc(N)c1C#N
InChIInChI=1S/C13H12N2O3S/c1-8-11(7-14)13(15)18-12(8)9-4-3-5-10(6-9)19(2,16)17/h3-6H,15H2,1-2H3
InChIKeyOIKNTFXTEKOZPJ-UHFFFAOYSA-N
XLogP2.11
TPSA97.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-5-(3-aminophenyl)furan-3,4-dicarbonitrile
CID 91735906
4-methyl-2-(3-methylsulfonylphenyl)benzonitrile
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CID 53220172
2-methoxy-3-methyl-5-(3-methylsulfonylphenyl)benzonitrile
CID 171919378
4-(3-methylsulfonylphenyl)-1H-pyrrole-3-carbonitrile
CID 68710149
N-methyl-1-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162688
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542
3-fluoro-4-(3-methylsulfonylphenyl)benzonitrile
CID 172914670
2-[4-methyl-2-(3-methylsulfonylphenyl)phenyl]acetonitrile
CID 164885911
isocyanic acid;1-methyl-3-methylsulfonylbenzene
CID 159682691
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile (CID 11242857) is 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile is Cc1c(-c2cccc(S(C)(=O)=O)c2)oc(N)c1C#N.
What is the InChIKey of 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile?
The InChIKey is OIKNTFXTEKOZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-8-11(7-14)13(15)18-12(8)9-4-3-5-10(6-9)19(2,16)17/h3-6H,15H2,1-2H3.
What are the key properties of 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile?
2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile has a molecular weight of 276.32 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 11242857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).