[3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate

C15H15N5O6S2 — CID 11611589

IUPAC[3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1cccc(C(c2cccc(OS(N)(=O)=O)c2)n2cncn2)c1
InChIInChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-3-11(7-13)15(20-10-18-9-19-20)12-4-2-6-14(8-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
InChIKeyISQXIINUBJLKNH-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.08
Rot. Bonds7

About [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate

[3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 11611589) has the molecular formula C15H15N5O6S2 and a molecular weight of 425.45 g/mol. Its IUPAC name is [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID11611589
Molecular FormulaC15H15N5O6S2
Molecular Weight425.45 g/mol
Exact Mass425.05
IUPAC Name[3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1cccc(C(c2cccc(OS(N)(=O)=O)c2)n2cncn2)c1
InChIInChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-3-11(7-13)15(20-10-18-9-19-20)12-4-2-6-14(8-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
InChIKeyISQXIINUBJLKNH-UHFFFAOYSA-N
XLogP0.08
TPSA169.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(4-{[4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 15949288
(2-bromo-4-{[3-bromo-4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 21976856
1-[Bis-(4-hydroxyphenyl)methyl]-1H-[1,2,4]triazole
CID 21976905
{4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901645
1-[Bis-(3-hydroxyphenyl)methyl]-1H-[1,2,4]triazole
CID 24901650
3''-((1H-1,2,4-triazol-1-yl)methyl)-4''-cyanobiphenyl-4-yl sulfamate
CID 11581191
[4-[(E)-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]ethenyl]phenyl] sulfamate
CID 11633212
[4-[3-(2-Cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl] sulfamate
CID 11654142
3''-((1H-1,2,4-triazol-1-yl)methyl)biphenyl-4-yl sulfamate
CID 23585518
5''-((1H-1,2,4-triazol-1-yl)methyl)-2''-cyanobiphenyl-4-yl sulfamate
CID 45140953
3''-((1H-1,2,4-triazol-1-yl)methyl)-5''-cyanobiphenyl-4-yl sulfamate
CID 45141367
4''-((1H-1,2,4-triazol-1-yl)methyl)-2''-cyanobiphenyl-4-yl sulfamate
CID 45141371

Frequently Asked Questions

What is the IUPAC name of [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 11611589) is [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is NS(=O)(=O)Oc1cccc(C(c2cccc(OS(N)(=O)=O)c2)n2cncn2)c1.
What is the InChIKey of [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is ISQXIINUBJLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-3-11(7-13)15(20-10-18-9-19-20)12-4-2-6-14(8-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24).
What are the key properties of [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate has a molecular weight of 425.45 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 11611589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).