[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate

C21H22N2O4S — CID 25152184

IUPAC[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate
SMILES[H]N=c1ccn(CCOc2cc(C)cc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-16-3-5-21(6-4-16)28(24,25)27-20-14-17(2)13-19(15-20)26-12-11-23-9-7-18(22)8-10-23/h3-10,13-15,22H,11-12H2,1-2H3
InChIKeyGMEWQSWLINYKIZ-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.43
Rot. Bonds7

About [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate

[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate (PubChem CID 25152184) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate
PubChem CID25152184
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate
SMILES[H]N=c1ccn(CCOc2cc(C)cc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C21H22N2O4S/c1-16-3-5-21(6-4-16)28(24,25)27-20-14-17(2)13-19(15-20)26-12-11-23-9-7-18(22)8-10-23/h3-10,13-15,22H,11-12H2,1-2H3
InChIKeyGMEWQSWLINYKIZ-UHFFFAOYSA-N
XLogP3.43
TPSA81.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3,5-dimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35294104
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
1-[2-(4-methylphenoxy)ethyl]pyrrole
CID 70911125
[3-[2-(4-cyanophenyl)ethoxy]-5-methylphenyl] benzenesulfonate
CID 22033541
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
[3-[3-(2-amino-1,3-thiazol-1-ium-1-yl)propoxy]-5-methylphenyl] benzenesulfonate
CID 90932017
[3-methyl-5-[(4-methylphenyl)sulfonylamino]phenyl] benzenesulfonate
CID 23206315
5,6,7,8-tetrahydronaphthalen-2-yl 4-methylbenzenesulfonate
CID 10494583
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
(2,4,6-trimethylphenyl) 4-(2-methoxyethoxy)benzenesulfonate
CID 35297587

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate (CID 25152184) is [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate is [H]N=c1ccn(CCOc2cc(C)cc(OS(=O)(=O)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate?
The InChIKey is GMEWQSWLINYKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-16-3-5-21(6-4-16)28(24,25)27-20-14-17(2)13-19(15-20)26-12-11-23-9-7-18(22)8-10-23/h3-10,13-15,22H,11-12H2,1-2H3.
What are the key properties of [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate?
[3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate has a molecular weight of 398.48 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-imino-1-pyridinyl)ethoxy]-5-methylphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 25152184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).