2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline

C12H17Cl2NO2S — CID 115969674

IUPAC2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
SMILESCCS(=O)(=O)CCCNc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-3-18(16,17)6-4-5-15-12-8-10(13)9(2)7-11(12)14/h7-8,15H,3-6H2,1-2H3
InChIKeyKIMNGAJKOZFYSX-UHFFFAOYSA-N
MW310.25 g/mol
LogP3.54
Rot. Bonds6

About 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline

2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline (PubChem CID 115969674) has the molecular formula C12H17Cl2NO2S and a molecular weight of 310.25 g/mol. Its IUPAC name is 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline.

Molecular Properties

Compound Name2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
PubChem CID115969674
Molecular FormulaC12H17Cl2NO2S
Molecular Weight310.25 g/mol
Exact Mass309.04
IUPAC Name2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
SMILESCCS(=O)(=O)CCCNc1cc(Cl)c(C)cc1Cl
InChIInChI=1S/C12H17Cl2NO2S/c1-3-18(16,17)6-4-5-15-12-8-10(13)9(2)7-11(12)14/h7-8,15H,3-6H2,1-2H3
InChIKeyKIMNGAJKOZFYSX-UHFFFAOYSA-N
XLogP3.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 53.54
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

2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
4-(2,5-dichloro-4-methylanilino)butanoic acid
CID 104726866
3-chloro-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094138
4-(2,5-dichloro-4-methylanilino)-N-methylbutanamide
CID 113445823
2,5-dichloro-N-(3,3-dimethylbutyl)-4-methylaniline
CID 104726565
4-bromo-N-(3-ethylsulfonylpropyl)-2-methylaniline
CID 65094187
2,5-dichloro-N-(2-methoxyethyl)-4-methylaniline
CID 104726849
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
CID 65093988
3-amino-N-(2,5-dichloro-4-methylphenyl)propane-1-sulfonamide
CID 104726640
N-(3-ethylsulfonylpropyl)-1,3-dimethylpyrazol-4-amine
CID 102805295
2,5-dichloro-N-dodecyl-4-methylbenzenesulfonamide
CID 59079350
5-(2,5-dichloro-4-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104727352

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline?
The IUPAC name of 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline (CID 115969674) is 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline.
What is the SMILES notation for 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline?
The canonical SMILES for 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline is CCS(=O)(=O)CCCNc1cc(Cl)c(C)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline?
The InChIKey is KIMNGAJKOZFYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2NO2S/c1-3-18(16,17)6-4-5-15-12-8-10(13)9(2)7-11(12)14/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline?
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline has a molecular weight of 310.25 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline is sourced from PubChem (CID 115969674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).