4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline

C16H18ClNO2S — CID 65029570

IUPAC4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
SMILESCCS(=O)(=O)c1ccc(Nc2ccc(CCCl)cc2)cc1
InChIInChI=1S/C16H18ClNO2S/c1-2-21(19,20)16-9-7-15(8-10-16)18-14-5-3-13(4-6-14)11-12-17/h3-10,18H,2,11-12H2,1H3
InChIKeyVPSGARKACNJRTD-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.01
Rot. Bonds6

About 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline

4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline (PubChem CID 65029570) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
PubChem CID65029570
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline
SMILESCCS(=O)(=O)c1ccc(Nc2ccc(CCCl)cc2)cc1
InChIInChI=1S/C16H18ClNO2S/c1-2-21(19,20)16-9-7-15(8-10-16)18-14-5-3-13(4-6-14)11-12-17/h3-10,18H,2,11-12H2,1H3
InChIKeyVPSGARKACNJRTD-UHFFFAOYSA-N
XLogP4.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloroethyl)-N-(4-ethylphenyl)benzenesulfonamide
CID 28719478
N-(chloromethyl)-1-(4-ethylsulfonylphenyl)methanamine
CID 115263058
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
N-[2-(4-ethylsulfonylphenyl)ethyl]ethanesulfonamide
CID 110790721
4-(2-chloroethyl)-N-(4-chlorophenyl)benzenesulfonamide
CID 43662747
1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
[2-(4-ethylsulfonylphenyl)ethylamino]methanethiol
CID 115228285
4-ethylsulfonyl-N-(3-phenylpropyl)aniline
CID 43689628
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline
CID 107867414
N-[4-(2-chloroethyl)phenyl]-1-methylsulfonylmethanesulfonamide
CID 82843186
4-(2-chloroethyl)-N-(2-methylbutyl)benzenesulfonamide
CID 62694206
4-ethylsulfonyl-N-[(4-fluorophenyl)methyl]aniline
CID 43453369

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline?
The IUPAC name of 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline (CID 65029570) is 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline is CCS(=O)(=O)c1ccc(Nc2ccc(CCCl)cc2)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline?
The InChIKey is VPSGARKACNJRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-2-21(19,20)16-9-7-15(8-10-16)18-14-5-3-13(4-6-14)11-12-17/h3-10,18H,2,11-12H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline?
4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline has a molecular weight of 323.85 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(4-ethylsulfonylphenyl)aniline is sourced from PubChem (CID 65029570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).