[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate

C23H31NO7S — CID 19046534

IUPAC[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate
SMILESCOc1cc(OC)c(CC(=O)c2ccc(C(C)C)c(OS(N)(=O)=O)c2C(C)C)c(OC)c1
InChIInChI=1S/C23H31NO7S/c1-13(2)16-8-9-17(22(14(3)4)23(16)31-32(24,26)27)19(25)12-18-20(29-6)10-15(28-5)11-21(18)30-7/h8-11,13-14H,12H2,1-7H3,(H2,24,26,27)
InChIKeyRNYUYZOQGFPICG-UHFFFAOYSA-N
MW465.57 g/mol
LogP3.97
Rot. Bonds10

About [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate

[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate (PubChem CID 19046534) has the molecular formula C23H31NO7S and a molecular weight of 465.57 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate
PubChem CID19046534
Molecular FormulaC23H31NO7S
Molecular Weight465.57 g/mol
Exact Mass465.18
IUPAC Name[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate
SMILESCOc1cc(OC)c(CC(=O)c2ccc(C(C)C)c(OS(N)(=O)=O)c2C(C)C)c(OC)c1
InChIInChI=1S/C23H31NO7S/c1-13(2)16-8-9-17(22(14(3)4)23(16)31-32(24,26)27)19(25)12-18-20(29-6)10-15(28-5)11-21(18)30-7/h8-11,13-14H,12H2,1-7H3,(H2,24,26,27)
InChIKeyRNYUYZOQGFPICG-UHFFFAOYSA-N
XLogP3.97
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-(2,4,6-trimethoxyphenyl)acetate
CID 96708288
[2,6-di(propan-2-yl)phenoxy]sulfonyl-(2,4,6-trimethoxyphenyl)carbamic acid
CID 54067592
(2,5-dimethoxyphenyl) sulfamate
CID 56992916
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
1-(3,5-dimethoxy-2-propan-2-ylphenyl)sulfonyl-3,5-dimethoxy-2-propan-2-ylbenzene;oxalic acid
CID 19389744
1-[2-methoxy-3,6-di(propan-2-yl)phenyl]propan-2-one
CID 117374493
diethyl 2-(2,4-dimethoxyphenyl)propanedioate
CID 13193850
(2,4,6-trimethoxyphenyl)methyl methanesulfonate
CID 102620850
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
methyl 2-[3,5-dimethoxy-2-[3-(4-methoxyphenyl)-2-oxopropyl]phenoxy]acetate
CID 70426379
3-(2,4-dimethoxyphenyl)-3-hydroxy-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 10926906
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate?
The IUPAC name of [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate (CID 19046534) is [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate.
What is the SMILES notation for [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate?
The canonical SMILES for [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate is COc1cc(OC)c(CC(=O)c2ccc(C(C)C)c(OS(N)(=O)=O)c2C(C)C)c(OC)c1.
What is the InChIKey of [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate?
The InChIKey is RNYUYZOQGFPICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO7S/c1-13(2)16-8-9-17(22(14(3)4)23(16)31-32(24,26)27)19(25)12-18-20(29-6)10-15(28-5)11-21(18)30-7/h8-11,13-14H,12H2,1-7H3,(H2,24,26,27).
What are the key properties of [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate?
[2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate has a molecular weight of 465.57 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)-3-[2-(2,4,6-trimethoxyphenyl)acetyl]phenyl] sulfamate is sourced from PubChem (CID 19046534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).