3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine

C13H8ClN3O2S — CID 56612765

IUPAC3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine
SMILESO=S(=O)(c1ccccc1)c1nnc2cc(Cl)ccc2n1
InChIInChI=1S/C13H8ClN3O2S/c14-9-6-7-11-12(8-9)16-17-13(15-11)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKeyGEQRADQMINMFRG-UHFFFAOYSA-N
MW305.75 g/mol
LogP2.51
Rot. Bonds2

About 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine

3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine (PubChem CID 56612765) has the molecular formula C13H8ClN3O2S and a molecular weight of 305.75 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine
PubChem CID56612765
Molecular FormulaC13H8ClN3O2S
Molecular Weight305.75 g/mol
Exact Mass305.00
IUPAC Name3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine
SMILESO=S(=O)(c1ccccc1)c1nnc2cc(Cl)ccc2n1
InChIInChI=1S/C13H8ClN3O2S/c14-9-6-7-11-12(8-9)16-17-13(15-11)20(18,19)10-4-2-1-3-5-10/h1-8H
InChIKeyGEQRADQMINMFRG-UHFFFAOYSA-N
XLogP2.51
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-3-(4-methylphenyl)sulfonyl-1,2,4-benzotriazine
CID 57082447
3,6-bis(benzenesulfonyl)-1,2,4,5-tetrazine
CID 71416027
2-(benzenesulfonyl)-7-chloroquinoxaline
CID 70552396
9-(benzenesulfonyl)-6-chloro-2-methoxyacridine
CID 11417730
3-(benzenesulfonyl)-6-chloroisoquinoline
CID 175600340
2,3-bis(benzenesulfonyl)quinoxaline
CID 6612515
2-(benzenesulfonyl)-5-chloroaniline
CID 20552660
7-chlorophenazine-2-sulfonamide
CID 121010927
2-(benzenesulfonyl)-5-chloro-4-methylpyrimidine
CID 54138788
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
2-(4-tert-butylphenyl)sulfonyl-6-chloroquinoxaline
CID 70549795
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
The IUPAC name of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine (CID 56612765) is 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
The canonical SMILES for 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine is O=S(=O)(c1ccccc1)c1nnc2cc(Cl)ccc2n1.
What is the InChIKey of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
The InChIKey is GEQRADQMINMFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O2S/c14-9-6-7-11-12(8-9)16-17-13(15-11)20(18,19)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine?
3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine has a molecular weight of 305.75 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-chloro-1,2,4-benzotriazine is sourced from PubChem (CID 56612765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).