[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid

C21H25NO10S2 — CID 87201914

IUPAC[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(S(=O)(=O)N(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO10S2/c1-22(21(23)24)34(27,28)20-10-14(6-7-17(20)30-3)13-33(25,26)9-8-16-18(31-4)11-15(29-2)12-19(16)32-5/h6-12H,13H2,1-5H3,(H,23,24)/b9-8+
InChIKeyQMWHTBYZXGSIGT-CMDGGOBGSA-N
MW515.56 g/mol
LogP2.61
Rot. Bonds10

About [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid

[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid (PubChem CID 87201914) has the molecular formula C21H25NO10S2 and a molecular weight of 515.56 g/mol. Its IUPAC name is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid.

Molecular Properties

Compound Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
PubChem CID87201914
Molecular FormulaC21H25NO10S2
Molecular Weight515.56 g/mol
Exact Mass515.09
IUPAC Name[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(S(=O)(=O)N(C)C(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO10S2/c1-22(21(23)24)34(27,28)20-10-14(6-7-17(20)30-3)13-33(25,26)9-8-16-18(31-4)11-15(29-2)12-19(16)32-5/h6-12H,13H2,1-5H3,(H,23,24)/b9-8+
InChIKeyQMWHTBYZXGSIGT-CMDGGOBGSA-N
XLogP2.61
TPSA145.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid with MolForge

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Related Compounds

methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
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-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 3,5-diaminobenzoate
CID 11443926
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl] 2,2-difluoroacetate
CID 11751795
2-acetyloxy-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]acetic acid
CID 87269973
1,2,3-trimethoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]benzene
CID 74057519
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
4-methoxy-2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]benzenesulfonic acid
CID 173046610

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid?
The IUPAC name of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid (CID 87201914) is [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid.
What is the SMILES notation for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid?
The canonical SMILES for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(S(=O)(=O)N(C)C(=O)O)c2)c(OC)c1.
What is the InChIKey of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid?
The InChIKey is QMWHTBYZXGSIGT-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25NO10S2/c1-22(21(23)24)34(27,28)20-10-14(6-7-17(20)30-3)13-33(25,26)9-8-16-18(31-4)11-15(29-2)12-19(16)32-5/h6-12H,13H2,1-5H3,(H,23,24)/b9-8+.
What are the key properties of [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid?
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid has a molecular weight of 515.56 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid is sourced from PubChem (CID 87201914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).