1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole

C20H25N3O3S — CID 25252483

IUPAC1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole
SMILESCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)(C)C
InChIInChI=1S/C20H25N3O3S/c1-5-6-13-26-19-12-11-15(14-16(19)20(2,3)4)27(24,25)23-18-10-8-7-9-17(18)21-22-23/h7-12,14H,5-6,13H2,1-4H3
InChIKeyHZJNOFYUJAIDPS-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.14
Rot. Bonds6

About 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole

1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole (PubChem CID 25252483) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole
PubChem CID25252483
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole
SMILESCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)(C)C
InChIInChI=1S/C20H25N3O3S/c1-5-6-13-26-19-12-11-15(14-16(19)20(2,3)4)27(24,25)23-18-10-8-7-9-17(18)21-22-23/h7-12,14H,5-6,13H2,1-4H3
InChIKeyHZJNOFYUJAIDPS-UHFFFAOYSA-N
XLogP4.14
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-heptoxy-3-methylphenyl)sulfonylbenzotriazole
CID 71671436
1-(2-ethoxy-5-methylphenyl)sulfonylbenzotriazole
CID 934686
(3S,5S)-1-(4-butoxy-3-tert-butylphenyl)sulfonyl-3,5-dimethylpiperidine
CID 35202417
1-pentylsulfonylbenzotriazole
CID 69167737
1-(3-methyl-4-pentoxyphenyl)sulfonylbenzimidazole
CID 35201738
1-(5-chloro-2-ethoxy-4-methylphenyl)sulfonylbenzotriazole
CID 1243533
1-(4-propan-2-ylphenyl)sulfonylbenzotriazole
CID 711837
1-pyridin-3-ylsulfonylbenzotriazole
CID 3706993
1-(4,5-dichloro-2-methylphenyl)sulfonylbenzotriazole
CID 15943960
1-methylsulfonylbenzotriazole
CID 792044
1-(3-tert-butyl-4-ethoxyphenyl)sulfonylpyrrolidine
CID 9266602
1-(1,1,1-trifluoropentan-2-yl)benzotriazole
CID 70935119

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole (CID 25252483) is 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole is CCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1C(C)(C)C.
What is the InChIKey of 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole?
The InChIKey is HZJNOFYUJAIDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-5-6-13-26-19-12-11-15(14-16(19)20(2,3)4)27(24,25)23-18-10-8-7-9-17(18)21-22-23/h7-12,14H,5-6,13H2,1-4H3.
What are the key properties of 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole?
1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole has a molecular weight of 387.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-tert-butylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 25252483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).