2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol

C21H26BrN3O3S — CID 3360949

IUPAC2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
SMILESCC(C)(C)c1cc(Br)c(O)c(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C21H26BrN3O3S/c1-21(2,3)15-13-18(22)20(26)19(14-15)24-23-16-7-9-17(10-8-16)29(27,28)25-11-5-4-6-12-25/h7-10,13-14,26H,4-6,11-12H2,1-3H3/b24-23+
InChIKeyGHFFPOXNDMVYHN-WCWDXBQESA-N
MW480.43 g/mol
LogP6.04
Rot. Bonds4

About 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol

2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol (PubChem CID 3360949) has the molecular formula C21H26BrN3O3S and a molecular weight of 480.43 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
PubChem CID3360949
Molecular FormulaC21H26BrN3O3S
Molecular Weight480.43 g/mol
Exact Mass479.09
IUPAC Name2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
SMILESCC(C)(C)c1cc(Br)c(O)c(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1
InChIInChI=1S/C21H26BrN3O3S/c1-21(2,3)15-13-18(22)20(26)19(14-15)24-23-16-7-9-17(10-8-16)29(27,28)25-11-5-4-6-12-25/h7-10,13-14,26H,4-6,11-12H2,1-3H3/b24-23+
InChIKeyGHFFPOXNDMVYHN-WCWDXBQESA-N
XLogP6.04
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 56.04
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-morpholin-4-ylsulfonylphenyl)diazenyl]phenol
CID 4537341
2,4-ditert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol
CID 4981250
2,4-dibromo-6-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135778678
2-bromo-4-tert-butyl-6-[(4-ethoxyphenyl)diazenyl]phenol
CID 3360060
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
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-(4-bromo-3-methylphenyl)sulfonylpyrrolidine
CID 4885054
2-methyl-4-piperidin-1-ylsulfonylphenol
CID 138059728
(4-tert-butyl-2-methylphenyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 7920660

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
The IUPAC name of 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol (CID 3360949) is 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
The canonical SMILES for 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol is CC(C)(C)c1cc(Br)c(O)c(/N=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
The InChIKey is GHFFPOXNDMVYHN-WCWDXBQESA-N. The full InChI is InChI=1S/C21H26BrN3O3S/c1-21(2,3)15-13-18(22)20(26)19(14-15)24-23-16-7-9-17(10-8-16)29(27,28)25-11-5-4-6-12-25/h7-10,13-14,26H,4-6,11-12H2,1-3H3/b24-23+.
What are the key properties of 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol?
2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol has a molecular weight of 480.43 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-[(4-piperidin-1-ylsulfonylphenyl)diazenyl]phenol is sourced from PubChem (CID 3360949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).