N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline

C11H15F2NO2S — CID 65092780

IUPACN-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
SMILESCCS(=O)(=O)CCCNc1cccc(F)c1F
InChIInChI=1S/C11H15F2NO2S/c1-2-17(15,16)8-4-7-14-10-6-3-5-9(12)11(10)13/h3,5-6,14H,2,4,7-8H2,1H3
InChIKeyAMTQHASNGTWNMT-UHFFFAOYSA-N
MW263.31 g/mol
LogP2.20
Rot. Bonds6

About N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline

N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline (PubChem CID 65092780) has the molecular formula C11H15F2NO2S and a molecular weight of 263.31 g/mol. Its IUPAC name is N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline.

Molecular Properties

Compound NameN-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
PubChem CID65092780
Molecular FormulaC11H15F2NO2S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC NameN-(3-ethylsulfonylpropyl)-2,3-difluoroaniline
SMILESCCS(=O)(=O)CCCNc1cccc(F)c1F
InChIInChI=1S/C11H15F2NO2S/c1-2-17(15,16)8-4-7-14-10-6-3-5-9(12)11(10)13/h3,5-6,14H,2,4,7-8H2,1H3
InChIKeyAMTQHASNGTWNMT-UHFFFAOYSA-N
XLogP2.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethylsulfonylpropyl)-2,3,5-trifluoroaniline
CID 65092951
3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094138
N-(2,3-difluorophenyl)ethanesulfonamide
CID 64586893
2-fluoro-6-(3-methylsulfonylpropylamino)benzoic acid
CID 79522433
2-(3-benzylsulfonylpropylamino)-6-fluorobenzonitrile
CID 51106901
2-fluoro-6-(3-sulfamoylpropylamino)benzoic acid
CID 79522120
N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline
CID 65093459
N-(3-ethylsulfonylpropyl)-4-fluoro-3-(trifluoromethyl)aniline
CID 65093044
1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
2-(3-fluoro-2-methylanilino)ethanesulfonamide
CID 114384957
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
2-fluoro-N-[2-(2-methylbutylsulfonyl)ethyl]aniline
CID 107757559

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline?
The IUPAC name of N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline (CID 65092780) is N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline.
What is the SMILES notation for N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline?
The canonical SMILES for N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline is CCS(=O)(=O)CCCNc1cccc(F)c1F.
What is the InChIKey of N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline?
The InChIKey is AMTQHASNGTWNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO2S/c1-2-17(15,16)8-4-7-14-10-6-3-5-9(12)11(10)13/h3,5-6,14H,2,4,7-8H2,1H3.
What are the key properties of N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline?
N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline has a molecular weight of 263.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfonylpropyl)-2,3-difluoroaniline is sourced from PubChem (CID 65092780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).