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

C20H19NO3S — CID 126116619

IUPAC[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
SMILESCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19NO3S/c1-16-11-13-18(14-12-16)21-15-17-7-5-6-10-20(17)24-25(22,23)19-8-3-2-4-9-19/h2-14,21H,15H2,1H3
InChIKeyBEYGEOVGYZGJCW-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.37
Rot. Bonds6

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

[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate (PubChem CID 126116619) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
PubChem CID126116619
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate
SMILESCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H19NO3S/c1-16-11-13-18(14-12-16)21-15-17-7-5-6-10-20(17)24-25(22,23)19-8-3-2-4-9-19/h2-14,21H,15H2,1H3
InChIKeyBEYGEOVGYZGJCW-UHFFFAOYSA-N
XLogP4.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.37
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] 4-methylbenzenesulfonate
CID 126122054
[2-[(4-ethylanilino)methyl]phenyl] benzenesulfonate
CID 126119940
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777
2-[2-(anilinomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 66538833
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
(2-pentylphenyl) benzenesulfonate
CID 88574492
[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
CID 23034221
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 113012405
[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126116668
1-N,4-N-bis[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 102345817
2-[[4-(4-methylphenyl)anilino]methyl]phenol
CID 122182729

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate (CID 126116619) is [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate is Cc1ccc(NCc2ccccc2OS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate?
The InChIKey is BEYGEOVGYZGJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-16-11-13-18(14-12-16)21-15-17-7-5-6-10-20(17)24-25(22,23)19-8-3-2-4-9-19/h2-14,21H,15H2,1H3.
What are the key properties of [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate?
[2-[(4-methylanilino)methyl]phenyl] benzenesulfonate has a molecular weight of 353.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylanilino)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126116619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).