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

C25H29NO3S — CID 2301630

IUPAC[4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3ccccc3)cc2C(C)C)cc1
InChIInChI=1S/C25H29NO3S/c1-17(2)23-15-21(26-20-9-7-6-8-10-20)16-24(18(3)4)25(23)29-30(27,28)22-13-11-19(5)12-14-22/h6-18,26H,1-5H3
InChIKeyBEEVZCBWXRCDPD-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.75
Rot. Bonds7

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

[4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 2301630) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID2301630
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name[4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3ccccc3)cc2C(C)C)cc1
InChIInChI=1S/C25H29NO3S/c1-17(2)23-15-21(26-20-9-7-6-8-10-20)16-24(18(3)4)25(23)29-30(27,28)22-13-11-19(5)12-14-22/h6-18,26H,1-5H3
InChIKeyBEEVZCBWXRCDPD-UHFFFAOYSA-N
XLogP6.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.75
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

(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 2848586
(4-Acetamidophenyl) 2,4,6-trimethylbenzenesulfonate
CID 2269538
[4-(Cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155538277
4-(2,5-Dimethylanilino)-2,6-diisopropylphenyl 4-methyl-1-benzenesulfonate
CID 1712715
(4-Acetamidophenyl) 2,4-dimethylbenzenesulfonate
CID 1745803
4-[(4-Methylphenyl)amino]-2,6-bis(propan-2-yl)phenyl 4-methylbenzene-1-sulfonate
CID 2301631
(4-Acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 7311888
(2-Propan-2-ylphenyl) 4-acetamidobenzenesulfonate
CID 29800376
Cambridge id 5939864
CID 767396
4-(Phenylamino)phenyl 4-methylbenzenesulfonate
CID 2235909
2,6-Dimethyl-4-(3-phenylureido)phenyl 4-methylbenzenesulfonate
CID 129759540
[4-[Bis[(3-methylphenyl)methyl]amino]phenyl] 4-methylbenzenesulfonate
CID 76319097

Frequently Asked Questions

What is the IUPAC name of [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate (CID 2301630) is [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(C(C)C)cc(Nc3ccccc3)cc2C(C)C)cc1.
What is the InChIKey of [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is BEEVZCBWXRCDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3S/c1-17(2)23-15-21(26-20-9-7-6-8-10-20)16-24(18(3)4)25(23)29-30(27,28)22-13-11-19(5)12-14-22/h6-18,26H,1-5H3.
What are the key properties of [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate?
[4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 423.58 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-anilino-2,6-di(propan-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 2301630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).