N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline

C16H19NO2S — CID 43761436

IUPACN-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
SMILESCc1cccc(C(C)Nc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H19NO2S/c1-12-5-4-6-14(11-12)13(2)17-15-7-9-16(10-8-15)20(3,18)19/h4-11,13,17H,1-3H3
InChIKeyZVKYIDWPWVEYNH-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.57
Rot. Bonds4

About N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline

N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline (PubChem CID 43761436) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
PubChem CID43761436
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
SMILESCc1cccc(C(C)Nc2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H19NO2S/c1-12-5-4-6-14(11-12)13(2)17-15-7-9-16(10-8-15)20(3,18)19/h4-11,13,17H,1-3H3
InChIKeyZVKYIDWPWVEYNH-UHFFFAOYSA-N
XLogP3.57
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-4-[1-(3-methylphenyl)ethylamino]benzenesulfonamide
CID 43790317
2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
CID 43780658
4-[1-(3-methylphenyl)ethylamino]benzonitrile
CID 43763775
N-[(1S)-1-(3-methylphenyl)ethyl]methanesulfonamide
CID 81360320
4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43124343
3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43093299
3-N,3-N,4-trimethyl-1-N-[1-(3-methylphenyl)ethyl]benzene-1,3-diamine
CID 115376862
1-[4-[[(1R)-1-(3-methylphenyl)ethyl]amino]phenyl]pyrrolidin-2-one
CID 100660181
3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 112704192
(1R)-N-methyl-1-(3-methylsulfonylphenyl)ethanamine
CID 130699454

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline?
The IUPAC name of N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline (CID 43761436) is N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline is Cc1cccc(C(C)Nc2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline?
The InChIKey is ZVKYIDWPWVEYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-5-4-6-14(11-12)13(2)17-15-7-9-16(10-8-15)20(3,18)19/h4-11,13,17H,1-3H3.
What are the key properties of N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline?
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline is sourced from PubChem (CID 43761436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).