3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole

C16H13N3O2S — CID 581437

IUPAC3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole
SMILESO=S(=O)(c1cccc2ccccc12)N1NNc2ccccc21
InChIInChI=1S/C16H13N3O2S/c20-22(21,19-15-10-4-3-9-14(15)17-18-19)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,17-18H
InChIKeyRBAZSRDBOAGKPY-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.88
Rot. Bonds2

About 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole

3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole (PubChem CID 581437) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole.

Molecular Properties

Compound Name3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole
PubChem CID581437
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole
SMILESO=S(=O)(c1cccc2ccccc12)N1NNc2ccccc21
InChIInChI=1S/C16H13N3O2S/c20-22(21,19-15-10-4-3-9-14(15)17-18-19)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,17-18H
InChIKeyRBAZSRDBOAGKPY-UHFFFAOYSA-N
XLogP2.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 87877281
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1-(trichloromethylsulfonyl)naphthalene
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CID 19753639
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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole?
The IUPAC name of 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole (CID 581437) is 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole.
What is the SMILES notation for 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole?
The canonical SMILES for 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole is O=S(=O)(c1cccc2ccccc12)N1NNc2ccccc21.
What is the InChIKey of 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole?
The InChIKey is RBAZSRDBOAGKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c20-22(21,19-15-10-4-3-9-14(15)17-18-19)16-11-5-7-12-6-1-2-8-13(12)16/h1-11,17-18H.
What are the key properties of 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole?
3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole has a molecular weight of 311.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylsulfonyl-1,2-dihydrobenzotriazole is sourced from PubChem (CID 581437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).