2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide

C13H10ClN3O2S — CID 3581717

IUPAC2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN3O2S/c14-11-7-5-10(6-8-11)9-17-16-15-12-3-1-2-4-13(12)20(17,18)19/h1-8H,9H2
InChIKeyMZMPHTYABLLWQW-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.54
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide

2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide (PubChem CID 3581717) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide
PubChem CID3581717
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide
SMILESO=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)cc1
InChIInChI=1S/C13H10ClN3O2S/c14-11-7-5-10(6-8-11)9-17-16-15-12-3-1-2-4-13(12)20(17,18)19/h1-8H,9H2
InChIKeyMZMPHTYABLLWQW-UHFFFAOYSA-N
XLogP3.54
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide (CID 3581717) is 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide is O=S1(=O)c2ccccc2N=NN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide?
The InChIKey is MZMPHTYABLLWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-11-7-5-10(6-8-11)9-17-16-15-12-3-1-2-4-13(12)20(17,18)19/h1-8H,9H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide?
2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide has a molecular weight of 307.76 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1λ6,2,3,4-benzothiatriazine 1,1-dioxide is sourced from PubChem (CID 3581717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).