[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate

C21H21NO3S — CID 126119940

IUPAC[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate
SMILESCCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S/c1-2-17-12-14-19(15-13-17)22-16-18-8-6-7-11-21(18)25-26(23,24)20-9-4-3-5-10-20/h3-15,22H,2,16H2,1H3
InChIKeyHYRRSJVVHUEVTO-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.63
Rot. Bonds7

About [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate

[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate (PubChem CID 126119940) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate
PubChem CID126119940
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate
SMILESCCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S/c1-2-17-12-14-19(15-13-17)22-16-18-8-6-7-11-21(18)25-26(23,24)20-9-4-3-5-10-20/h3-15,22H,2,16H2,1H3
InChIKeyHYRRSJVVHUEVTO-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
CID 126116619
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122054
(2-propylphenyl) benzenesulfonate
CID 19966677
[2-ethoxy-4-[(4-ethylanilino)methyl]-6-prop-2-enylphenyl] benzenesulfonate
CID 126121845
4-ethyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39384019
(2-pentylphenyl) benzenesulfonate
CID 88574492
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
N-[(2-methoxyphenyl)methyl]-4-propylaniline
CID 29045646
[4-[(2-ethylphenyl)methylamino]phenyl]methanesulfonamide
CID 62391957
1-(benzenesulfonyl)-N-(4-ethylphenyl)formamide
CID 4118590
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate (CID 126119940) is [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate is CCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate?
The InChIKey is HYRRSJVVHUEVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-2-17-12-14-19(15-13-17)22-16-18-8-6-7-11-21(18)25-26(23,24)20-9-4-3-5-10-20/h3-15,22H,2,16H2,1H3.
What are the key properties of [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate?
[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate has a molecular weight of 367.47 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126119940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).