2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline

C16H19NO3S2 — CID 102562312

IUPAC2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C16H19NO3S2/c1-3-22(19,20)16-7-5-4-6-15(16)17-12-13-8-10-14(11-9-13)21(2)18/h4-11,17H,3,12H2,1-2H3
InChIKeyMJCBRPGTWYOQDB-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.83
Rot. Bonds6

About 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline

2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline (PubChem CID 102562312) has the molecular formula C16H19NO3S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline
PubChem CID102562312
Molecular FormulaC16H19NO3S2
Molecular Weight337.47 g/mol
Exact Mass337.08
IUPAC Name2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1ccc(S(C)=O)cc1
InChIInChI=1S/C16H19NO3S2/c1-3-22(19,20)16-7-5-4-6-15(16)17-12-13-8-10-14(11-9-13)21(2)18/h4-11,17H,3,12H2,1-2H3
InChIKeyMJCBRPGTWYOQDB-UHFFFAOYSA-N
XLogP2.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-2-ethylsulfonylaniline
CID 66416123
N-ethyl-N-[[2-[(4-methylsulfinylphenyl)methylamino]phenyl]methyl]acetamide
CID 71913720
N-[(2,6-dichlorophenyl)methyl]-2-ethylsulfonylaniline
CID 43738191
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150
3-[2-[(4-methylsulfinylphenyl)methylamino]phenoxy]propanamide
CID 75385127
2-ethylsulfonyl-N-[(1-propan-2-ylcyclopropyl)methyl]aniline
CID 102846486
N-[(5-ethylfuran-2-yl)methyl]-2-ethylsulfonylaniline
CID 62346709
5-[(2-ethylsulfonylanilino)methyl]furan-2-carboxamide
CID 100664717
2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571450
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
CID 43738227
N-(3,3-dimethylbutyl)-2-ethylsulfonylaniline
CID 62951511
2-fluoro-5-methyl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
CID 97249625

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline (CID 102562312) is 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline is CCS(=O)(=O)c1ccccc1NCc1ccc(S(C)=O)cc1.
What is the InChIKey of 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline?
The InChIKey is MJCBRPGTWYOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S2/c1-3-22(19,20)16-7-5-4-6-15(16)17-12-13-8-10-14(11-9-13)21(2)18/h4-11,17H,3,12H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline?
2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline has a molecular weight of 337.47 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[(4-methylsulfinylphenyl)methyl]aniline is sourced from PubChem (CID 102562312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).