1-(4-butoxyphenyl)sulfonylbenzotriazole

C16H17N3O3S — CID 2059468

IUPAC1-(4-butoxyphenyl)sulfonylbenzotriazole
SMILESCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O3S/c1-2-3-12-22-13-8-10-14(11-9-13)23(20,21)19-16-7-5-4-6-15(16)17-18-19/h4-11H,2-3,12H2,1H3
InChIKeyORKFNAZHTZLYLF-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.85
Rot. Bonds6

About 1-(4-butoxyphenyl)sulfonylbenzotriazole

1-(4-butoxyphenyl)sulfonylbenzotriazole (PubChem CID 2059468) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(4-butoxyphenyl)sulfonylbenzotriazole
PubChem CID2059468
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(4-butoxyphenyl)sulfonylbenzotriazole
SMILESCCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O3S/c1-2-3-12-22-13-8-10-14(11-9-13)23(20,21)19-16-7-5-4-6-15(16)17-18-19/h4-11H,2-3,12H2,1H3
InChIKeyORKFNAZHTZLYLF-UHFFFAOYSA-N
XLogP2.85
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.85
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-(5-Fluoro-2-methoxyphenyl)sulfonylbenzotriazole
CID 3155690
1-(5-Chloro-2-methoxyphenyl)sulfonylbenzotriazole
CID 652615
N-(2-ethoxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 4456434
1-(2,5-Dimethoxyphenyl)sulfonylbenzotriazole
CID 778392
1-(4-Ethoxy-3-methylphenyl)sulfonylbenzotriazole
CID 935119
1-[(5-chloro-2-ethoxyphenyl)sulfonyl]-1H-1,2,3-benzotriazole
CID 976825
1-[(2,5-dimethyl-4-propoxyphenyl)sulfonyl]-1H-benzotriazole
CID 2222367
1-(4-Methoxy-2,5-dimethylphenyl)sulfonylbenzotriazole
CID 802795
1-(5-Iodo-2-methoxyphenyl)sulfonylbenzotriazole
CID 1335939
1-(4-Methoxy-3-methylphenyl)sulfonylbenzotriazole
CID 778076
1-(4-Methoxyphenyl)sulfonylbenzotriazole
CID 809743
4-(Benzotriazolylsulfonyl)-2-ethoxy-1-fluorobenzene
CID 935481

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(4-butoxyphenyl)sulfonylbenzotriazole (CID 2059468) is 1-(4-butoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(4-butoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(4-butoxyphenyl)sulfonylbenzotriazole is CCCCOc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)sulfonylbenzotriazole?
The InChIKey is ORKFNAZHTZLYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-2-3-12-22-13-8-10-14(11-9-13)23(20,21)19-16-7-5-4-6-15(16)17-18-19/h4-11H,2-3,12H2,1H3.
What are the key properties of 1-(4-butoxyphenyl)sulfonylbenzotriazole?
1-(4-butoxyphenyl)sulfonylbenzotriazole has a molecular weight of 331.40 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 2059468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).