4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline

C17H21NO2S — CID 43689688

IUPAC4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
SMILESCCS(=O)(=O)c1ccc(NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO2S/c1-4-21(19,20)17-11-9-16(10-12-17)18-14(3)15-7-5-13(2)6-8-15/h5-12,14,18H,4H2,1-3H3
InChIKeyKXUBTDQIPHEXQL-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.96
Rot. Bonds5

About 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline

4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline (PubChem CID 43689688) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
PubChem CID43689688
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline
SMILESCCS(=O)(=O)c1ccc(NC(C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21NO2S/c1-4-21(19,20)17-11-9-16(10-12-17)18-14(3)15-7-5-13(2)6-8-15/h5-12,14,18H,4H2,1-3H3
InChIKeyKXUBTDQIPHEXQL-UHFFFAOYSA-N
XLogP3.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(4-ethylsulfonylanilino)ethyl]phenol
CID 43689686
4-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 43093665
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
4-methyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43111793
N-[1-(4-fluorophenyl)ethyl]-4-methylaniline
CID 43179245
2-[1-(4-ethylsulfonylanilino)ethyl]aniline
CID 60869841
2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
2-N-[1-(4-ethylsulfonylphenyl)ethyl]-6-methyl-1,3,5-triazine-2,4-diamine
CID 22965428
N-[1-(4-methylphenyl)ethyl]-4-methylsulfanylaniline
CID 43192256
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline (CID 43689688) is 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline is CCS(=O)(=O)c1ccc(NC(C)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline?
The InChIKey is KXUBTDQIPHEXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-21(19,20)17-11-9-16(10-12-17)18-14(3)15-7-5-13(2)6-8-15/h5-12,14,18H,4H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline?
4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline has a molecular weight of 303.43 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[1-(4-methylphenyl)ethyl]aniline is sourced from PubChem (CID 43689688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).