methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate

C22H27NO8S — CID 171137401

IUPACmethyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(CS(=O)(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C22H27NO8S/c1-23(22(24)31-6)18-11-15(7-8-19(18)28-3)14-32(25,26)10-9-17-20(29-4)12-16(27-2)13-21(17)30-5/h7-13H,14H2,1-6H3
InChIKeyIBRJEUVPZGWLLC-UHFFFAOYSA-N
MW465.52 g/mol
LogP3.51
Rot. Bonds9

About methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate

methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate (PubChem CID 171137401) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
PubChem CID171137401
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Namemethyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(CS(=O)(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C22H27NO8S/c1-23(22(24)31-6)18-11-15(7-8-19(18)28-3)14-32(25,26)10-9-17-20(29-4)12-16(27-2)13-21(17)30-5/h7-13H,14H2,1-6H3
InChIKeyIBRJEUVPZGWLLC-UHFFFAOYSA-N
XLogP3.51
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
CID 87201914
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
2-hydroxy-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2-methylpropanamide
CID 10345049
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2-aminoacetate
CID 11396794
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] 2-acetyloxy-2-methylpropanoate
CID 72968130
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] (2R)-2,6-diaminohexanoate
CID 87270144

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate?
The IUPAC name of methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate (CID 171137401) is methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate?
The canonical SMILES for methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate is COC(=O)N(C)c1cc(CS(=O)(=O)C=Cc2c(OC)cc(OC)cc2OC)ccc1OC.
What is the InChIKey of methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate?
The InChIKey is IBRJEUVPZGWLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S/c1-23(22(24)31-6)18-11-15(7-8-19(18)28-3)14-32(25,26)10-9-17-20(29-4)12-16(27-2)13-21(17)30-5/h7-13H,14H2,1-6H3.
What are the key properties of methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate?
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate has a molecular weight of 465.52 g/mol, XLogP of 3.51, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 171137401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).