1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole

C13H11F2N5O2S — CID 164599753

IUPAC1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole
SMILESNS(=O)(=O)NCc1cc(F)c(-n2nnc3ccccc32)c(F)c1
InChIInChI=1S/C13H11F2N5O2S/c14-9-5-8(7-17-23(16,21)22)6-10(15)13(9)20-12-4-2-1-3-11(12)18-19-20/h1-6,17H,7H2,(H2,16,21,22)
InChIKeyOOHPBVFOAKWNHW-UHFFFAOYSA-N
MW339.33 g/mol
LogP0.99
Rot. Bonds4

About 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole

1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole (PubChem CID 164599753) has the molecular formula C13H11F2N5O2S and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole
PubChem CID164599753
Molecular FormulaC13H11F2N5O2S
Molecular Weight339.33 g/mol
Exact Mass339.06
IUPAC Name1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole
SMILESNS(=O)(=O)NCc1cc(F)c(-n2nnc3ccccc32)c(F)c1
InChIInChI=1S/C13H11F2N5O2S/c14-9-5-8(7-17-23(16,21)22)6-10(15)13(9)20-12-4-2-1-3-11(12)18-19-20/h1-6,17H,7H2,(H2,16,21,22)
InChIKeyOOHPBVFOAKWNHW-UHFFFAOYSA-N
XLogP0.99
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole?
The IUPAC name of 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole (CID 164599753) is 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole.
What is the SMILES notation for 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole?
The canonical SMILES for 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole is NS(=O)(=O)NCc1cc(F)c(-n2nnc3ccccc32)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole?
The InChIKey is OOHPBVFOAKWNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N5O2S/c14-9-5-8(7-17-23(16,21)22)6-10(15)13(9)20-12-4-2-1-3-11(12)18-19-20/h1-6,17H,7H2,(H2,16,21,22).
What are the key properties of 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole?
1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole has a molecular weight of 339.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[(sulfamoylamino)methyl]phenyl]benzotriazole is sourced from PubChem (CID 164599753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).