2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol

C24H30ClNO3S — CID 142966281

IUPAC2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol
SMILES[H]/N=C/C(=C(/C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClNO3S/c1-15(21(14-26)30(28,29)18-10-8-17(25)9-11-18)16-12-19(23(2,3)4)22(27)20(13-16)24(5,6)7/h8-14,26-27H,1-7H3/b21-15+,26-14+
InChIKeyGITDUAXBDYSHTQ-BZYNLUMXSA-N
MW448.03 g/mol
LogP6.50
Rot. Bonds4

About 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol

2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol (PubChem CID 142966281) has the molecular formula C24H30ClNO3S and a molecular weight of 448.03 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol
PubChem CID142966281
Molecular FormulaC24H30ClNO3S
Molecular Weight448.03 g/mol
Exact Mass447.16
IUPAC Name2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol
SMILES[H]/N=C/C(=C(/C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H30ClNO3S/c1-15(21(14-26)30(28,29)18-10-8-17(25)9-11-18)16-12-19(23(2,3)4)22(27)20(13-16)24(5,6)7/h8-14,26-27H,1-7H3/b21-15+,26-14+
InChIKeyGITDUAXBDYSHTQ-BZYNLUMXSA-N
XLogP6.50
TPSA78.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.03
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol (CID 142966281) is 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol is [H]/N=C/C(=C(/C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol?
The InChIKey is GITDUAXBDYSHTQ-BZYNLUMXSA-N. The full InChI is InChI=1S/C24H30ClNO3S/c1-15(21(14-26)30(28,29)18-10-8-17(25)9-11-18)16-12-19(23(2,3)4)22(27)20(13-16)24(5,6)7/h8-14,26-27H,1-7H3/b21-15+,26-14+.
What are the key properties of 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol?
2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol has a molecular weight of 448.03 g/mol, XLogP of 6.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(E)-3-(4-chlorophenyl)sulfonyl-4-iminobut-2-en-2-yl]phenol is sourced from PubChem (CID 142966281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).