1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole

C16H16ClN3O3S — CID 15943740

IUPAC1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole
SMILESCCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C16H16ClN3O3S/c1-3-8-23-15-9-11(2)12(17)10-16(15)24(21,22)20-14-7-5-4-6-13(14)18-19-20/h4-7,9-10H,3,8H2,1-2H3
InChIKeyNELWYHWQYCBFLS-UHFFFAOYSA-N
MW365.84 g/mol
LogP3.42
Rot. Bonds5

About 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole

1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole (PubChem CID 15943740) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole.

Molecular Properties

Compound Name1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole
PubChem CID15943740
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole
SMILESCCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21
InChIInChI=1S/C16H16ClN3O3S/c1-3-8-23-15-9-11(2)12(17)10-16(15)24(21,22)20-14-7-5-4-6-13(14)18-19-20/h4-7,9-10H,3,8H2,1-2H3
InChIKeyNELWYHWQYCBFLS-UHFFFAOYSA-N
XLogP3.42
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.84
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole?
The IUPAC name of 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole (CID 15943740) is 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole.
What is the SMILES notation for 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole?
The canonical SMILES for 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole is CCCOc1cc(C)c(Cl)cc1S(=O)(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole?
The InChIKey is NELWYHWQYCBFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-3-8-23-15-9-11(2)12(17)10-16(15)24(21,22)20-14-7-5-4-6-13(14)18-19-20/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole?
1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole has a molecular weight of 365.84 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-4-methyl-2-propoxyphenyl)sulfonylbenzotriazole is sourced from PubChem (CID 15943740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).