1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole

C14H13N3O3S — CID 775528

IUPAC1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C14H13N3O3S/c1-10-7-8-13(20-2)14(9-10)21(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3
InChIKeyOMKCYYVNNDPWSO-UHFFFAOYSA-N
MW303.34 g/mol
LogP1.99
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole

1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole (PubChem CID 775528) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
PubChem CID775528
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
SMILESCOc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C14H13N3O3S/c1-10-7-8-13(20-2)14(9-10)21(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3
InChIKeyOMKCYYVNNDPWSO-UHFFFAOYSA-N
XLogP1.99
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-Fluoro-2-methoxyphenyl)sulfonylbenzotriazole
CID 3155690
1-(5-Chloro-2-methoxyphenyl)sulfonylbenzotriazole
CID 652615
1-(2,5-Dimethoxyphenyl)sulfonylbenzotriazole
CID 778392
1-(4-Ethoxy-3-methylphenyl)sulfonylbenzotriazole
CID 935119
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-(2-Methoxy-4,5-dimethylphenyl)sulfonylbenzotriazole
CID 2921933
5-Chloro-1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole
CID 3658958
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-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole (CID 775528) is 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole is COc1ccc(C)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
The InChIKey is OMKCYYVNNDPWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-10-7-8-13(20-2)14(9-10)21(18,19)17-12-6-4-3-5-11(12)15-16-17/h3-9H,1-2H3.
What are the key properties of 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole?
1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole has a molecular weight of 303.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 775528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).