[3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate

C25H22N2O3S — CID 19763228

IUPAC[3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1cccc(Nc2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C25H22N2O3S/c1-19-8-5-6-13-25(19)31(28,29)30-24-12-7-11-23(18-24)27-22-16-14-21(15-17-22)26-20-9-3-2-4-10-20/h2-18,26-27H,1H3
InChIKeyANRBFSVRTWWAHE-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.25
Rot. Bonds7

About [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate

[3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate (PubChem CID 19763228) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate
PubChem CID19763228
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name[3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)Oc1cccc(Nc2ccc(Nc3ccccc3)cc2)c1
InChIInChI=1S/C25H22N2O3S/c1-19-8-5-6-13-25(19)31(28,29)30-24-12-7-11-23(18-24)27-22-16-14-21(15-17-22)26-20-9-3-2-4-10-20/h2-18,26-27H,1H3
InChIKeyANRBFSVRTWWAHE-UHFFFAOYSA-N
XLogP6.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.25
H-Bond Donors ≤ 52
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-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate?
The IUPAC name of [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate (CID 19763228) is [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate?
The canonical SMILES for [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)Oc1cccc(Nc2ccc(Nc3ccccc3)cc2)c1.
What is the InChIKey of [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate?
The InChIKey is ANRBFSVRTWWAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-19-8-5-6-13-25(19)31(28,29)30-24-12-7-11-23(18-24)27-22-16-14-21(15-17-22)26-20-9-3-2-4-10-20/h2-18,26-27H,1H3.
What are the key properties of [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate?
[3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate has a molecular weight of 430.53 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-anilinoanilino)phenyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 19763228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).