[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate

C21H22N2O3S — CID 19763191

IUPAC[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-22(17-7-5-4-6-8-17)18-9-11-19(12-10-18)23(2)20-13-15-21(16-14-20)26-27(3,24)25/h4-16H,1-3H3
InChIKeyMDSOYIITMCXWDJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.56
Rot. Bonds6

About [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate

[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate (PubChem CID 19763191) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate
PubChem CID19763191
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C21H22N2O3S/c1-22(17-7-5-4-6-8-17)18-9-11-19(12-10-18)23(2)20-13-15-21(16-14-20)26-27(3,24)25/h4-16H,1-3H3
InChIKeyMDSOYIITMCXWDJ-UHFFFAOYSA-N
XLogP4.56
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate?
The IUPAC name of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate (CID 19763191) is [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate.
What is the SMILES notation for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate?
The canonical SMILES for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate is CN(c1ccccc1)c1ccc(N(C)c2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate?
The InChIKey is MDSOYIITMCXWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-22(17-7-5-4-6-8-17)18-9-11-19(12-10-18)23(2)20-13-15-21(16-14-20)26-27(3,24)25/h4-16H,1-3H3.
What are the key properties of [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate?
[4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate has a molecular weight of 382.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-methyl-4-(N-methylanilino)anilino]phenyl] methanesulfonate is sourced from PubChem (CID 19763191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).