2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol

C25H35N3O3S — CID 4981250

IUPAC2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H35N3O3S/c1-24(2,3)18-16-21(25(4,5)6)23(29)22(17-18)27-26-19-10-12-20(13-11-19)32(30,31)28-14-8-7-9-15-28/h10-13,16-17,29H,7-9,14-15H2,1-6H3/b27-26+
InChIKeyRXXQHGDOAMMMCM-CYYJNZCTSA-N
MW457.64 g/mol
LogP6.58
Rot. Bonds4

About 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol

2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol (PubChem CID 4981250) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
PubChem CID4981250
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
SMILESCC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H35N3O3S/c1-24(2,3)18-16-21(25(4,5)6)23(29)22(17-18)27-26-19-10-12-20(13-11-19)32(30,31)28-14-8-7-9-15-28/h10-13,16-17,29H,7-9,14-15H2,1-6H3/b27-26+
InChIKeyRXXQHGDOAMMMCM-CYYJNZCTSA-N
XLogP6.58
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.64
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
CID 3360949
2-bromo-4-tert-butyl-6-[(4-morpholin-4-ylsulfonylphenyl)diazenyl]phenol
CID 4537341
1,1,1-trifluoro-2-(4-piperidin-1-ylsulfonylphenyl)propan-2-ol
CID 11681587
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
ethyl (E)-3-hydroxy-2-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]but-2-enoate
CID 135430619
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
2,4-dibromo-6-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135778678
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1-(4-tert-butylphenyl)sulfonyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 4510553

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol (CID 4981250) is 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol is CC(C)(C)c1cc(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
The InChIKey is RXXQHGDOAMMMCM-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-24(2,3)18-16-21(25(4,5)6)23(29)22(17-18)27-26-19-10-12-20(13-11-19)32(30,31)28-14-8-7-9-15-28/h10-13,16-17,29H,7-9,14-15H2,1-6H3/b27-26+.
What are the key properties of 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol has a molecular weight of 457.64 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol is sourced from PubChem (CID 4981250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).