1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole

C14H14FN5O3S — CID 164599745

IUPAC1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
SMILESCOc1ccc2c(c1)nnn2-c1ccc(CNS(N)(=O)=O)c(F)c1
InChIInChI=1S/C14H14FN5O3S/c1-23-11-4-5-14-13(7-11)18-19-20(14)10-3-2-9(12(15)6-10)8-17-24(16,21)22/h2-7,17H,8H2,1H3,(H2,16,21,22)
InChIKeyVJPWUQGIOWRYQM-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.86
Rot. Bonds5

About 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole

1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole (PubChem CID 164599745) has the molecular formula C14H14FN5O3S and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole.

Molecular Properties

Compound Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
PubChem CID164599745
Molecular FormulaC14H14FN5O3S
Molecular Weight351.36 g/mol
Exact Mass351.08
IUPAC Name1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole
SMILESCOc1ccc2c(c1)nnn2-c1ccc(CNS(N)(=O)=O)c(F)c1
InChIInChI=1S/C14H14FN5O3S/c1-23-11-4-5-14-13(7-11)18-19-20(14)10-3-2-9(12(15)6-10)8-17-24(16,21)22/h2-7,17H,8H2,1H3,(H2,16,21,22)
InChIKeyVJPWUQGIOWRYQM-UHFFFAOYSA-N
XLogP0.86
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
The IUPAC name of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole (CID 164599745) is 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole.
What is the SMILES notation for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
The canonical SMILES for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole is COc1ccc2c(c1)nnn2-c1ccc(CNS(N)(=O)=O)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
The InChIKey is VJPWUQGIOWRYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3S/c1-23-11-4-5-14-13(7-11)18-19-20(14)10-3-2-9(12(15)6-10)8-17-24(16,21)22/h2-7,17H,8H2,1H3,(H2,16,21,22).
What are the key properties of 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole?
1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole has a molecular weight of 351.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(sulfamoylamino)methyl]phenyl]-5-methoxybenzotriazole is sourced from PubChem (CID 164599745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).