5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole

C16H16ClN3O3S — CID 146095983

IUPAC5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O3S/c1-10(2)11-4-7-15(23-3)16(8-11)24(21,22)20-14-6-5-12(17)9-13(14)18-19-20/h4-10H,1-3H3
InChIKeyKGZKNJYUAXUFLJ-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.45
Rot. Bonds4

About 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole

5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole (PubChem CID 146095983) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole
PubChem CID146095983
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(C(C)C)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21
InChIInChI=1S/C16H16ClN3O3S/c1-10(2)11-4-7-15(23-3)16(8-11)24(21,22)20-14-6-5-12(17)9-13(14)18-19-20/h4-10H,1-3H3
InChIKeyKGZKNJYUAXUFLJ-UHFFFAOYSA-N
XLogP3.45
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole?
The IUPAC name of 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole (CID 146095983) is 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole is COc1ccc(C(C)C)cc1S(=O)(=O)n1nnc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole?
The InChIKey is KGZKNJYUAXUFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-10(2)11-4-7-15(23-3)16(8-11)24(21,22)20-14-6-5-12(17)9-13(14)18-19-20/h4-10H,1-3H3.
What are the key properties of 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole?
5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole has a molecular weight of 365.84 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(2-methoxy-5-propan-2-ylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 146095983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).