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

C18H21F2NO7S — CID 137451145

IUPAC[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
SMILESCOc1cc(CCc2ccc(OC(F)F)c(OS(N)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C18H21F2NO7S/c1-24-15-9-12(10-16(25-2)17(15)26-3)5-4-11-6-7-13(27-18(19)20)14(8-11)28-29(21,22)23/h6-10,18H,4-5H2,1-3H3,(H2,21,22,23)
InChIKeyCBCONBPGXQTDFC-UHFFFAOYSA-N
MW433.43 g/mol
LogP2.68
Rot. Bonds10

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

[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate (PubChem CID 137451145) has the molecular formula C18H21F2NO7S and a molecular weight of 433.43 g/mol. Its IUPAC name is [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
PubChem CID137451145
Molecular FormulaC18H21F2NO7S
Molecular Weight433.43 g/mol
Exact Mass433.10
IUPAC Name[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
SMILESCOc1cc(CCc2ccc(OC(F)F)c(OS(N)(=O)=O)c2)cc(OC)c1OC
InChIInChI=1S/C18H21F2NO7S/c1-24-15-9-12(10-16(25-2)17(15)26-3)5-4-11-6-7-13(27-18(19)20)14(8-11)28-29(21,22)23/h6-10,18H,4-5H2,1-3H3,(H2,21,22,23)
InChIKeyCBCONBPGXQTDFC-UHFFFAOYSA-N
XLogP2.68
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenol
CID 137454022
[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] hydrogen sulfate
CID 24820748
5-[2-[4-(difluoromethoxy)phenyl]ethyl]-1,2,3-trimethoxybenzene
CID 137454177
[3-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate
CID 137451062
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]propane-2-sulfonamide
CID 61363039
1-bromo-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]methanesulfonamide
CID 83085287
N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3,4-trimethoxybenzamide
CID 9482367
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
(E)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27676534
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
2-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]ethanamine;hydrochloride
CID 146049973
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-3-methylsulfonylbenzenesulfonamide
CID 56578966

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
The IUPAC name of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate (CID 137451145) is [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate.
What is the SMILES notation for [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
The canonical SMILES for [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate is COc1cc(CCc2ccc(OC(F)F)c(OS(N)(=O)=O)c2)cc(OC)c1OC.
What is the InChIKey of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
The InChIKey is CBCONBPGXQTDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO7S/c1-24-15-9-12(10-16(25-2)17(15)26-3)5-4-11-6-7-13(27-18(19)20)14(8-11)28-29(21,22)23/h6-10,18H,4-5H2,1-3H3,(H2,21,22,23).
What are the key properties of [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate?
[2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate has a molecular weight of 433.43 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)-5-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl] sulfamate is sourced from PubChem (CID 137451145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).