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

C12H12FNO2S2 — CID 81193158

IUPAC3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCc2cccs2)c(F)c1
InChIInChI=1S/C12H12FNO2S2/c13-11-8-9(14)3-4-12(11)18(15,16)7-5-10-2-1-6-17-10/h1-4,6,8H,5,7,14H2
InChIKeyDREOWZVVPMOZBG-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.49
Rot. Bonds4

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

3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline (PubChem CID 81193158) has the molecular formula C12H12FNO2S2 and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline
PubChem CID81193158
Molecular FormulaC12H12FNO2S2
Molecular Weight285.37 g/mol
Exact Mass285.03
IUPAC Name3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline
SMILESNc1ccc(S(=O)(=O)CCc2cccs2)c(F)c1
InChIInChI=1S/C12H12FNO2S2/c13-11-8-9(14)3-4-12(11)18(15,16)7-5-10-2-1-6-17-10/h1-4,6,8H,5,7,14H2
InChIKeyDREOWZVVPMOZBG-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

4-amino-2-fluoro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 79471427
3-fluoro-4-hexylsulfonylaniline
CID 81191687
2-chloro-4-(2-thiophen-2-ylethylsulfonyl)aniline
CID 81202461
5-amino-2-bromo-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 79476559
3-fluoro-4-(pyrimidin-2-ylmethylsulfonyl)aniline
CID 81193163
3-(4-amino-2-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81192554
4-amino-2-fluorobenzenesulfonyl fluoride
CID 122164176
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
4-ethyl-3-(2-thiophen-2-ylethylsulfonyl)benzoic acid
CID 63775702
4-(4-amino-2-fluorophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81192561
3-fluoro-5-(thiophen-2-ylmethylsulfonyl)aniline
CID 81184049
2-(4-amino-2-fluorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 43303565

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
The IUPAC name of 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline (CID 81193158) is 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline is Nc1ccc(S(=O)(=O)CCc2cccs2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
The InChIKey is DREOWZVVPMOZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2S2/c13-11-8-9(14)3-4-12(11)18(15,16)7-5-10-2-1-6-17-10/h1-4,6,8H,5,7,14H2.
What are the key properties of 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline?
3-fluoro-4-(2-thiophen-2-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 3-fluoro-4-(2-thiophen-2-ylethylsulfonyl)aniline is sourced from PubChem (CID 81193158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).