4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline

C13H13F2NO2S2 — CID 43455311

IUPAC4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
SMILESO=S(=O)(c1ccc(NCCc2cccs2)cc1)C(F)F
InChIInChI=1S/C13H13F2NO2S2/c14-13(15)20(17,18)12-5-3-10(4-6-12)16-8-7-11-2-1-9-19-11/h1-6,9,13,16H,7-8H2
InChIKeyOTIDWYWRPHVYHQ-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.40
Rot. Bonds6

About 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline

4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 43455311) has the molecular formula C13H13F2NO2S2 and a molecular weight of 317.38 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
PubChem CID43455311
Molecular FormulaC13H13F2NO2S2
Molecular Weight317.38 g/mol
Exact Mass317.04
IUPAC Name4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
SMILESO=S(=O)(c1ccc(NCCc2cccs2)cc1)C(F)F
InChIInChI=1S/C13H13F2NO2S2/c14-13(15)20(17,18)12-5-3-10(4-6-12)16-8-7-11-2-1-9-19-11/h1-6,9,13,16H,7-8H2
InChIKeyOTIDWYWRPHVYHQ-UHFFFAOYSA-N
XLogP3.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 43453843
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
4-iodo-N-(2-thiophen-2-ylethyl)aniline
CID 63775663
3,5-dimethyl-N-(2-thiophen-2-ylethyl)aniline
CID 63774162
4-(difluoromethylsulfonyl)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759433
4-(ethylsulfanylmethyl)-N-(2-thiophen-2-ylethyl)aniline
CID 83961211
3,4-dimethyl-N-(2-thiophen-2-ylethyl)aniline
CID 63773614
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499455
4-[2-(diethylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
CID 83963038
N-[(4-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 43683904
N-[(3-bromothiophen-2-yl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 78983812
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline (CID 43455311) is 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline is O=S(=O)(c1ccc(NCCc2cccs2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is OTIDWYWRPHVYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO2S2/c14-13(15)20(17,18)12-5-3-10(4-6-12)16-8-7-11-2-1-9-19-11/h1-6,9,13,16H,7-8H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline?
4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline has a molecular weight of 317.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 43455311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).