[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate

C25H29NO4S — CID 5268811

IUPAC[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3cccc(O)c3)cc2C(C)C)cc1
InChIInChI=1S/C25H29NO4S/c1-16(2)23-14-20(26-19-7-6-8-21(27)13-19)15-24(17(3)4)25(23)30-31(28,29)22-11-9-18(5)10-12-22/h6-17,26-27H,1-5H3
InChIKeyYCSBTTSGNRYMLJ-UHFFFAOYSA-N
MW439.58 g/mol
LogP6.46
Rot. Bonds7

About [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate

[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 5268811) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID5268811
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC Name[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3cccc(O)c3)cc2C(C)C)cc1
InChIInChI=1S/C25H29NO4S/c1-16(2)23-14-20(26-19-7-6-8-21(27)13-19)15-24(17(3)4)25(23)30-31(28,29)22-11-9-18(5)10-12-22/h6-17,26-27H,1-5H3
InChIKeyYCSBTTSGNRYMLJ-UHFFFAOYSA-N
XLogP6.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
CID 5268808
[3-[(3-hydroxyphenyl)carbamoylamino]phenyl] 4-[4-[3-[(3-hydroxyphenyl)carbamoylamino]phenoxy]sulfonylphenyl]benzenesulfonate
CID 155659642
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 139241124
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
[2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenyl] 4-methylbenzenesulfonate
CID 91130391
3-[(E)-2-[4-(4-methylanilino)phenyl]ethenyl]phenol
CID 67605326
[4-[(3-methylphenyl)sulfamoyl]phenyl] 4-methylbenzenesulfonate
CID 20705329
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
(3-hydroxy-1-iodonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 88619400
4-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 2804542
3-hydroxy-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 81259142

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (CID 5268811) is [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3cccc(O)c3)cc2C(C)C)cc1.
What is the InChIKey of [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is YCSBTTSGNRYMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S/c1-16(2)23-14-20(26-19-7-6-8-21(27)13-19)15-24(17(3)4)25(23)30-31(28,29)22-11-9-18(5)10-12-22/h6-17,26-27H,1-5H3.
What are the key properties of [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 439.58 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyanilino)-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 5268811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).