2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline

C21H22N2O2S — CID 153491952

IUPAC2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline
SMILESCc1cc(Oc2cccc(S(C)(=O)=Nc3ccccc3)c2)c(C)cc1N
InChIInChI=1S/C21H22N2O2S/c1-15-13-21(16(2)12-20(15)22)25-18-10-7-11-19(14-18)26(3,24)23-17-8-5-4-6-9-17/h4-14H,22H2,1-3H3
InChIKeyJQHIVGIURYCURF-UHFFFAOYSA-N
MW366.49 g/mol
LogP5.47
Rot. Bonds4

About 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline

2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline (PubChem CID 153491952) has the molecular formula C21H22N2O2S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline.

Molecular Properties

Compound Name2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline
PubChem CID153491952
Molecular FormulaC21H22N2O2S
Molecular Weight366.49 g/mol
Exact Mass366.14
IUPAC Name2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline
SMILESCc1cc(Oc2cccc(S(C)(=O)=Nc3ccccc3)c2)c(C)cc1N
InChIInChI=1S/C21H22N2O2S/c1-15-13-21(16(2)12-20(15)22)25-18-10-7-11-19(14-18)26(3,24)23-17-8-5-4-6-9-17/h4-14H,22H2,1-3H3
InChIKeyJQHIVGIURYCURF-UHFFFAOYSA-N
XLogP5.47
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-(3-methylsulfanylphenoxy)aniline;methanamine
CID 142473868
2-bromo-5-methyl-4-phenoxyaniline
CID 134607216
4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
CID 105405826
4-fluoro-2-(3-methylsulfonylphenoxy)aniline
CID 62375952
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
[2-(3-methylsulfonylphenoxy)phenyl]methanamine
CID 43806812
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
(3-methoxyphenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161247242
2,5-dimethyl-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 63181050
1-[2-(3-methylsulfonylphenoxy)phenyl]ethanamine
CID 43807088
(3-methoxyphenyl)-methyl-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161432618
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline?
The IUPAC name of 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline (CID 153491952) is 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline.
What is the SMILES notation for 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline?
The canonical SMILES for 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline is Cc1cc(Oc2cccc(S(C)(=O)=Nc3ccccc3)c2)c(C)cc1N.
What is the InChIKey of 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline?
The InChIKey is JQHIVGIURYCURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S/c1-15-13-21(16(2)12-20(15)22)25-18-10-7-11-19(14-18)26(3,24)23-17-8-5-4-6-9-17/h4-14H,22H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline?
2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline has a molecular weight of 366.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-[3-(S-methyl-N-phenylsulfonimidoyl)phenoxy]aniline is sourced from PubChem (CID 153491952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).