[2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate

C17H19N5O8S2 — CID 11540334

IUPAC[2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESCOc1ccc(C(c2ccc(OC)c(OS(N)(=O)=O)c2)n2cncn2)cc1OS(N)(=O)=O
InChIInChI=1S/C17H19N5O8S2/c1-27-13-5-3-11(7-15(13)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(28-2)16(8-12)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
InChIKeyHPXPRDRBQLQPLF-UHFFFAOYSA-N
MW485.50 g/mol
LogP0.10
Rot. Bonds9

About [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate

[2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 11540334) has the molecular formula C17H19N5O8S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID11540334
Molecular FormulaC17H19N5O8S2
Molecular Weight485.50 g/mol
Exact Mass485.07
IUPAC Name[2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESCOc1ccc(C(c2ccc(OC)c(OS(N)(=O)=O)c2)n2cncn2)cc1OS(N)(=O)=O
InChIInChI=1S/C17H19N5O8S2/c1-27-13-5-3-11(7-15(13)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(28-2)16(8-12)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
InChIKeyHPXPRDRBQLQPLF-UHFFFAOYSA-N
XLogP0.10
TPSA187.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

(3-{[3-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 11611589
(4-{[4-(sulfamoyloxy)phenyl](1H-1,2,4-triazol-1-yl)methyl}phenyl) sulfamate
CID 15949288
1-[Bis-(3-hydroxy-4-methoxyphenyl)methyl]-1H-[1,2,4]triazole
CID 24901651
4-[(4-hydroxy-3-methoxyphenyl)(1H-1,2,4-triazol-1-yl)methyl]-2-methoxyphenol
CID 24901652
N-{3-methoxy-4-[(3-methylbenzyl)oxy]benzyl}-1H-1,2,4-triazol-3-amine
CID 834667
5-(4-Methoxyphenyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3538133
5-Phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 4119443
5-(1,3-Benzodioxol-5-yl)-7-(4-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 3239082
5-[5-(3,4-Dimethoxyphenyl)(4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidin-7-yl)]-1,2,3-trimethoxybenzene
CID 3756154
5-(p-Tolyl)-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4159122
5-(4-Ethylphenyl)-7-(3,4,5-trimethoxyphenyl)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine
CID 5111385
7-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 3817295

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 11540334) is [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is COc1ccc(C(c2ccc(OC)c(OS(N)(=O)=O)c2)n2cncn2)cc1OS(N)(=O)=O.
What is the InChIKey of [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is HPXPRDRBQLQPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O8S2/c1-27-13-5-3-11(7-15(13)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(28-2)16(8-12)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26).
What are the key properties of [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate has a molecular weight of 485.50 g/mol, XLogP of 0.10, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(4-methoxy-3-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 11540334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).