[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate

C17H21NO6S — CID 137451062

IUPAC[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
SMILESCOc1cc(CCc2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyVXZBNPBWLFQKGD-UHFFFAOYSA-N
MW367.42 g/mol
LogP2.08
Rot. Bonds8

About [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate

[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate (PubChem CID 137451062) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
PubChem CID137451062
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Name[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
SMILESCOc1cc(CCc2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20)
InChIKeyVXZBNPBWLFQKGD-UHFFFAOYSA-N
XLogP2.08
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
CID 137451145
1,2,3-trimethoxy-5-[2-[3-[2-(4-methoxyphenyl)ethyl]phenyl]ethyl]benzene
CID 171715581
1,2,3-trimethoxy-5-[2-[4-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870908
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
CID 24820748
1,2,3-trimethoxy-5-[2-(sulfamoylamino)ethyl]benzene
CID 71658869
1,3-dimethoxy-5-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870902
(2,6-dimethoxyphenyl) sulfamate
CID 86254316
1,2-dimethoxy-4-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870898
1,2-dimethoxy-4-[2-[4-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870751
1-[2-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]ethanone
CID 135057699
1,2-dimethoxy-4-[2-[3-[3-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172871209
5-[2-[3-hydroxy-4-methoxy-5-[3-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-2-methoxybenzene-1,3-diol
CID 172871151

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
The IUPAC name of [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate (CID 137451062) is [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate.
What is the SMILES notation for [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
The canonical SMILES for [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate is COc1cc(CCc2cccc(OS(N)(=O)=O)c2)cc(OC)c1OC.
What is the InChIKey of [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
The InChIKey is VXZBNPBWLFQKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-21-15-10-13(11-16(22-2)17(15)23-3)8-7-12-5-4-6-14(9-12)24-25(18,19)20/h4-6,9-11H,7-8H2,1-3H3,(H2,18,19,20).
What are the key properties of [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate has a molecular weight of 367.42 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate is sourced from PubChem (CID 137451062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).