3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline

C11H15Cl2NO2S — CID 65093988

IUPAC3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
SMILESCCS(=O)(=O)CCCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H15Cl2NO2S/c1-2-17(15,16)7-3-6-14-9-4-5-10(12)11(13)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyWDSAJFZKOAXTLZ-UHFFFAOYSA-N
MW296.22 g/mol
LogP3.23
Rot. Bonds6

About 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline

3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline (PubChem CID 65093988) has the molecular formula C11H15Cl2NO2S and a molecular weight of 296.22 g/mol. Its IUPAC name is 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline.

Molecular Properties

Compound Name3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
PubChem CID65093988
Molecular FormulaC11H15Cl2NO2S
Molecular Weight296.22 g/mol
Exact Mass295.02
IUPAC Name3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline
SMILESCCS(=O)(=O)CCCNc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H15Cl2NO2S/c1-2-17(15,16)7-3-6-14-9-4-5-10(12)11(13)8-9/h4-5,8,14H,2-3,6-7H2,1H3
InChIKeyWDSAJFZKOAXTLZ-UHFFFAOYSA-N
XLogP3.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 53.23
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-(2-tert-butylsulfonylethyl)-3,4-dichloroaniline
CID 106723040
3,4-dichloro-N-(3-fluoropropyl)aniline
CID 81106053
N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline
CID 65093459
N-(3-ethylsulfonylpropyl)-4-fluoro-3-(trifluoromethyl)aniline
CID 65093044
N-(3,4-dichlorophenyl)-3-(methylamino)propane-1-sulfonamide
CID 106059504
5-(3-ethylsulfonylpropylamino)-2-fluorobenzonitrile
CID 65093319
N'-(3,4-dichlorophenyl)-N-propylethane-1,2-diamine
CID 54805609
6-(3,4-dichloroanilino)hexan-1-ol
CID 103801947
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
2,5-dichloro-N-(3-ethylsulfonylpropyl)-4-methylaniline
CID 115969674
2-[4-(3-ethylsulfonylpropylamino)phenyl]acetonitrile
CID 65093265
N-benzyl-N'-(3,4-dichlorophenyl)propane-1,3-diamine
CID 70963511

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline?
The IUPAC name of 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline (CID 65093988) is 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline.
What is the SMILES notation for 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline?
The canonical SMILES for 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline is CCS(=O)(=O)CCCNc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline?
The InChIKey is WDSAJFZKOAXTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO2S/c1-2-17(15,16)7-3-6-14-9-4-5-10(12)11(13)8-9/h4-5,8,14H,2-3,6-7H2,1H3.
What are the key properties of 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline?
3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline has a molecular weight of 296.22 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-(3-ethylsulfonylpropyl)aniline is sourced from PubChem (CID 65093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).