N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline

C16H19NO2S — CID 60924116

IUPACN-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
SMILESCCc1ccc(CNc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-13-7-9-14(10-8-13)12-17-15-5-4-6-16(11-15)20(2,18)19/h4-11,17H,3,12H2,1-2H3
InChIKeyHRZFXKRZSKOLSU-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.26
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline

N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline (PubChem CID 60924116) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
PubChem CID60924116
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC NameN-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
SMILESCCc1ccc(CNc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C16H19NO2S/c1-3-13-7-9-14(10-8-13)12-17-15-5-4-6-16(11-15)20(2,18)19/h4-11,17H,3,12H2,1-2H3
InChIKeyHRZFXKRZSKOLSU-UHFFFAOYSA-N
XLogP3.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
CID 60699403
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline (CID 60924116) is N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline is CCc1ccc(CNc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline?
The InChIKey is HRZFXKRZSKOLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-13-7-9-14(10-8-13)12-17-15-5-4-6-16(11-15)20(2,18)19/h4-11,17H,3,12H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline?
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline has a molecular weight of 289.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 60924116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).