4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline

C12H12FNO2S2 — CID 81182928

IUPAC4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline
SMILESNc1ccc(F)cc1S(=O)(=O)CCc1ccsc1
InChIInChI=1S/C12H12FNO2S2/c13-10-1-2-11(14)12(7-10)18(15,16)6-4-9-3-5-17-8-9/h1-3,5,7-8H,4,6,14H2
InChIKeyGCXLXFMERHIBFM-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.49
Rot. Bonds4

About 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline

4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline (PubChem CID 81182928) has the molecular formula C12H12FNO2S2 and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline
PubChem CID81182928
Molecular FormulaC12H12FNO2S2
Molecular Weight285.37 g/mol
Exact Mass285.03
IUPAC Name4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline
SMILESNc1ccc(F)cc1S(=O)(=O)CCc1ccsc1
InChIInChI=1S/C12H12FNO2S2/c13-10-1-2-11(14)12(7-10)18(15,16)6-4-9-3-5-17-8-9/h1-3,5,7-8H,4,6,14H2
InChIKeyGCXLXFMERHIBFM-UHFFFAOYSA-N
XLogP2.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-fluoro-N-(2-thiophen-3-ylethyl)benzenesulfonamide
CID 61474979
3-methyl-4-(2-thiophen-3-ylethylsulfonyl)aniline
CID 81192139
2-amino-5-fluoro-N-thiophen-3-ylbenzenesulfonamide
CID 66351438
4-fluoro-2-(4-methylpentylsulfonyl)aniline
CID 83163308
4-fluoro-2-(2,2,2-trifluoroethylsulfonyl)aniline
CID 81183095
5-(2-amino-5-fluorophenyl)sulfonylpentanenitrile
CID 81183168
2-(2-amino-5-fluorophenyl)sulfonylacetamide
CID 81182832
4-fluoro-2-[(4-iodophenyl)methylsulfonyl]aniline
CID 81182836
4-fluoro-2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81183092
2-amino-5-fluoro-N-(thiophen-3-ylmethyl)benzamide
CID 63248198
2-(aminomethyl)-5-fluoro-N-methyl-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 102920365
2-[(2-chloro-5-fluorophenyl)methylsulfonyl]-4-fluoroaniline
CID 102621897

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline?
The IUPAC name of 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline (CID 81182928) is 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline.
What is the SMILES notation for 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline?
The canonical SMILES for 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline is Nc1ccc(F)cc1S(=O)(=O)CCc1ccsc1.
What is the InChIKey of 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline?
The InChIKey is GCXLXFMERHIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S2/c13-10-1-2-11(14)12(7-10)18(15,16)6-4-9-3-5-17-8-9/h1-3,5,7-8H,4,6,14H2.
What are the key properties of 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline?
4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline has a molecular weight of 285.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-thiophen-3-ylethylsulfonyl)aniline is sourced from PubChem (CID 81182928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).