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

C15H15N5O6S2 — CID 15949288

IUPAC[4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIInChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
InChIKeyNOCLDVNYMUPLRM-UHFFFAOYSA-N
MW425.45 g/mol
LogP0.08
Rot. Bonds7

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

[4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 15949288) has the molecular formula C15H15N5O6S2 and a molecular weight of 425.45 g/mol. Its IUPAC name is [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID15949288
Molecular FormulaC15H15N5O6S2
Molecular Weight425.45 g/mol
Exact Mass425.05
IUPAC Name[4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1
InChIInChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24)
InChIKeyNOCLDVNYMUPLRM-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

Analyze [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate with MolForge

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Related Compounds

(3-{[3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 11611589
(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-hydroxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]benzonitrile
CID 15079867
{4-[(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901645
Sulfamic acid, 2-bromo-4-[(4-cyanophenyl)-1H-1,2,4-triazol-1-ylmethyl]phenyl ester
CID 24901647
{2-bromo-4-[(R)-(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901648
{2-bromo-4-[(S)-(4-cyanophenyl)(1H-1,2,4-triazol-1-yl)methyl]phenyl} sulfamate
CID 24901649
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

Frequently Asked Questions

What is the IUPAC name of [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 15949288) is [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(C(c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1.
What is the InChIKey of [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is NOCLDVNYMUPLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6S2/c16-27(21,22)25-13-5-1-11(2-6-13)15(20-10-18-9-19-20)12-3-7-14(8-4-12)26-28(17,23)24/h1-10,15H,(H2,16,21,22)(H2,17,23,24).
What are the key properties of [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[4-[(4-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 [4-[(4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 15949288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).