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

C17H19N5O8S2 — CID 24901644

IUPAC[2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESCOc1cc(C(c2ccc(OS(N)(=O)=O)c(OC)c2)n2cncn2)ccc1OS(N)(=O)=O
InChIInChI=1S/C17H19N5O8S2/c1-27-15-7-11(3-5-13(15)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(16(8-12)28-2)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
InChIKeyXNVMBFWJWSLIBY-UHFFFAOYSA-N
MW485.50 g/mol
LogP0.10
Rot. Bonds9

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

[2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (PubChem CID 24901644) has the molecular formula C17H19N5O8S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
PubChem CID24901644
Molecular FormulaC17H19N5O8S2
Molecular Weight485.50 g/mol
Exact Mass485.07
IUPAC Name[2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate
SMILESCOc1cc(C(c2ccc(OS(N)(=O)=O)c(OC)c2)n2cncn2)ccc1OS(N)(=O)=O
InChIInChI=1S/C17H19N5O8S2/c1-27-15-7-11(3-5-13(15)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(16(8-12)28-2)30-32(19,25)26/h3-10,17H,1-2H3,(H2,18,23,24)(H2,19,25,26)
InChIKeyXNVMBFWJWSLIBY-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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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The IUPAC name of [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate (CID 24901644) is [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate.
What is the SMILES notation for [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The canonical SMILES for [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is COc1cc(C(c2ccc(OS(N)(=O)=O)c(OC)c2)n2cncn2)ccc1OS(N)(=O)=O.
What is the InChIKey of [2-methoxy-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
The InChIKey is XNVMBFWJWSLIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O8S2/c1-27-15-7-11(3-5-13(15)29-31(18,23)24)17(22-10-20-9-21-22)12-4-6-14(16(8-12)28-2)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-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate?
[2-methoxy-4-[(3-methoxy-4-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-4-[(3-methoxy-4-sulfamoyloxyphenyl)-(1,2,4-triazol-1-yl)methyl]phenyl] sulfamate is sourced from PubChem (CID 24901644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).