N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline

C17H21NO2S — CID 60711317

IUPACN-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2cc(C)ccc2C)cc1
InChIInChI=1S/C17H21NO2S/c1-4-21(19,20)17-9-7-16(8-10-17)18-12-15-11-13(2)5-6-14(15)3/h5-11,18H,4,12H2,1-3H3
InChIKeyFYZQZHRTOPGUHD-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.71
Rot. Bonds5

About N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline

N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline (PubChem CID 60711317) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
PubChem CID60711317
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2cc(C)ccc2C)cc1
InChIInChI=1S/C17H21NO2S/c1-4-21(19,20)17-9-7-16(8-10-17)18-12-15-11-13(2)5-6-14(15)3/h5-11,18H,4,12H2,1-3H3
InChIKeyFYZQZHRTOPGUHD-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dimethylphenyl)methylamino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 10157602
4-[(2,5-dimethylphenyl)methylamino]-N-methyl-N-prop-2-enylbenzenesulfonamide
CID 52703798
N-[(2,5-dimethylphenyl)methyl]-4-propylaniline
CID 55198828
1-[4-[(2,5-dimethylphenyl)methylamino]phenyl]ethanone
CID 83313035
N-[(2,5-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 60685873
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
N-[(2,5-dimethylphenyl)methyl]-4-(triazol-2-yl)aniline
CID 61062837
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453
N-(4-ethylsulfonylphenyl)-2-fluoro-5-methylbenzenesulfonamide
CID 60531678
4-ethylsulfonyl-N-pentylaniline
CID 43453358

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline (CID 60711317) is N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCc2cc(C)ccc2C)cc1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline?
The InChIKey is FYZQZHRTOPGUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-21(19,20)17-9-7-16(8-10-17)18-12-15-11-13(2)5-6-14(15)3/h5-11,18H,4,12H2,1-3H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline?
N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline has a molecular weight of 303.43 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 60711317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).