5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile

C13H11FN2O2S2 — CID 79613842

IUPAC5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cc(C#N)cs2)c1
InChIInChI=1S/C13H11FN2O2S2/c1-20(17,18)11-2-3-12(14)13(5-11)16-7-10-4-9(6-15)8-19-10/h2-5,8,16H,7H2,1H3
InChIKeyUVLIOYOJCHBGBH-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.77
Rot. Bonds4

About 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile

5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile (PubChem CID 79613842) has the molecular formula C13H11FN2O2S2 and a molecular weight of 310.38 g/mol. Its IUPAC name is 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile
PubChem CID79613842
Molecular FormulaC13H11FN2O2S2
Molecular Weight310.38 g/mol
Exact Mass310.02
IUPAC Name5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cc(C#N)cs2)c1
InChIInChI=1S/C13H11FN2O2S2/c1-20(17,18)11-2-3-12(14)13(5-11)16-7-10-4-9(6-15)8-19-10/h2-5,8,16H,7H2,1H3
InChIKeyUVLIOYOJCHBGBH-UHFFFAOYSA-N
XLogP2.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,4,5-trifluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614216
3-[(4-cyanothiophen-2-yl)methylamino]-4-methylbenzenesulfonamide
CID 79613516
3-bromo-4-[(4-cyanothiophen-2-yl)methylamino]benzenesulfonamide
CID 79614192
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900
2-[(4-cyanothiophen-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 79614705
5-[(2-methylsulfanylanilino)methyl]thiophene-3-carbonitrile
CID 79614263
5-[(4-chloro-2-nitroanilino)methyl]thiophene-3-carbonitrile
CID 79613417
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
5-[(3-chloro-4-fluoroanilino)methyl]thiophene-3-carbonitrile
CID 79614251
5-[(2-propan-2-ylanilino)methyl]thiophene-3-carbonitrile
CID 79605584
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
5-[(2,3,4,5,6-pentafluoroanilino)methyl]thiophene-3-carbonitrile
CID 115564177

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile?
The IUPAC name of 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile (CID 79613842) is 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile.
What is the SMILES notation for 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile?
The canonical SMILES for 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile is CS(=O)(=O)c1ccc(F)c(NCc2cc(C#N)cs2)c1.
What is the InChIKey of 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile?
The InChIKey is UVLIOYOJCHBGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S2/c1-20(17,18)11-2-3-12(14)13(5-11)16-7-10-4-9(6-15)8-19-10/h2-5,8,16H,7H2,1H3.
What are the key properties of 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile?
5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile has a molecular weight of 310.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-5-methylsulfonylanilino)methyl]thiophene-3-carbonitrile is sourced from PubChem (CID 79613842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).