[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate

C26H24N2O3S — CID 19763204

IUPAC[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H24N2O3S/c1-27(21-10-5-3-6-11-21)22-16-18-23(19-17-22)28(2)24-12-9-13-25(20-24)31-32(29,30)26-14-7-4-8-15-26/h3-20H,1-2H3
InChIKeyKPZCMDFIPHIUDV-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.99
Rot. Bonds7

About [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate

[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate (PubChem CID 19763204) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate
PubChem CID19763204
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate
SMILESCN(c1ccccc1)c1ccc(N(C)c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C26H24N2O3S/c1-27(21-10-5-3-6-11-21)22-16-18-23(19-17-22)28(2)24-12-9-13-25(20-24)31-32(29,30)26-14-7-4-8-15-26/h3-20H,1-2H3
InChIKeyKPZCMDFIPHIUDV-UHFFFAOYSA-N
XLogP5.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.99
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 [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
The IUPAC name of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate (CID 19763204) is [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate.
What is the SMILES notation for [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
The canonical SMILES for [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate is CN(c1ccccc1)c1ccc(N(C)c2cccc(OS(=O)(=O)c3ccccc3)c2)cc1.
What is the InChIKey of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
The InChIKey is KPZCMDFIPHIUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-27(21-10-5-3-6-11-21)22-16-18-23(19-17-22)28(2)24-12-9-13-25(20-24)31-32(29,30)26-14-7-4-8-15-26/h3-20H,1-2H3.
What are the key properties of [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate?
[3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate has a molecular weight of 444.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[N-methyl-4-(N-methylanilino)anilino]phenyl] benzenesulfonate is sourced from PubChem (CID 19763204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).