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

C21H21NO3S — CID 126122054

IUPAC[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO3S/c1-16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)25-26(23,24)20-13-9-17(2)10-14-20/h3-14,22H,15H2,1-2H3
InChIKeyGWQWLVOSJPQRKF-UHFFFAOYSA-N
MW367.47 g/mol
LogP4.68
Rot. Bonds6

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

[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 126122054) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
PubChem CID126122054
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(NCc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H21NO3S/c1-16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)25-26(23,24)20-13-9-17(2)10-14-20/h3-14,22H,15H2,1-2H3
InChIKeyGWQWLVOSJPQRKF-UHFFFAOYSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 54.68
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-ethylanilino)methyl]phenyl] benzenesulfonate
CID 126119940
[5-[(2-methoxyphenyl)methylsulfamoyl]naphthalen-1-yl] 4-methylbenzenesulfonate
CID 10311269
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777
N-[6-[(2-methoxyphenyl)methylamino]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 113012405
[2-(2-benzamidopropyl)phenyl] 4-methylbenzenesulfonate
CID 23034221
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
2-[2-(anilinomethyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 66538833
[4-(anilinomethyl)-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126116668
[4-bromo-2-[(2,3-dimethylanilino)methyl]phenyl] 4-methylbenzenesulfonate
CID 126122638
N-[(2,3-dimethoxyphenyl)methyl]-4-methylaniline
CID 4143681
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate (CID 126122054) is [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(NCc2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is GWQWLVOSJPQRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c1-16-7-11-19(12-8-16)22-15-18-5-3-4-6-21(18)25-26(23,24)20-13-9-17(2)10-14-20/h3-14,22H,15H2,1-2H3.
What are the key properties of [2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate?
[2-[(4-methylanilino)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 367.47 g/mol, XLogP of 4.68, 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] 4-methylbenzenesulfonate is sourced from PubChem (CID 126122054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).