2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid

C21H25NO8S — CID 71815794

IUPAC2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid
SMILES[2H]C([2H])([2H])Oc1cc(OC)c(/C=C/S(=O)(=O)C([2H])([2H])c2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+/i1D3,13D2
InChIKeyOWBFCJROIKNMGD-PEUNMHJBSA-N
MW456.53 g/mol
LogP2.80
Rot. Bonds12

About 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid

2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid (PubChem CID 71815794) has the molecular formula C21H25NO8S and a molecular weight of 456.53 g/mol. Its IUPAC name is 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid
PubChem CID71815794
Molecular FormulaC21H25NO8S
Molecular Weight456.53 g/mol
Exact Mass456.16
IUPAC Name2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid
SMILES[2H]C([2H])([2H])Oc1cc(OC)c(/C=C/S(=O)(=O)C([2H])([2H])c2ccc(OC)c(NCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+/i1D3,13D2
InChIKeyOWBFCJROIKNMGD-PEUNMHJBSA-N
XLogP2.80
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylamino]anilino]acetic acid
CID 66810663
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
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313
2-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 126560347
(E)-1-(3,4-dimethoxyphenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519311
2-[5-[1-[1-[3-(carboxymethylamino)-4-ethoxyphenyl]-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]sulfonyl-3-(2,4,6-trimethoxyphenyl)prop-2-enyl]-2-ethoxyanilino]acetic acid
CID 69090827
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401
[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]sulfonyl-methylcarbamic acid
CID 87201914
(E)-1-(4-chlorophenyl)-3-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]prop-2-en-1-one
CID 126519354

Frequently Asked Questions

What is the IUPAC name of 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid?
The IUPAC name of 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid (CID 71815794) is 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid.
What is the SMILES notation for 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid?
The canonical SMILES for 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid is [2H]C([2H])([2H])Oc1cc(OC)c(/C=C/S(=O)(=O)C([2H])([2H])c2ccc(OC)c(NCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid?
The InChIKey is OWBFCJROIKNMGD-PEUNMHJBSA-N. The full InChI is InChI=1S/C21H25NO8S/c1-27-15-10-19(29-3)16(20(11-15)30-4)7-8-31(25,26)13-14-5-6-18(28-2)17(9-14)22-12-21(23)24/h5-11,22H,12-13H2,1-4H3,(H,23,24)/b8-7+/i1D3,13D2.
What are the key properties of 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid?
2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid has a molecular weight of 456.53 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[dideuterio-[(E)-2-[2,6-dimethoxy-4-(trideuteriomethoxy)phenyl]ethenyl]sulfonylmethyl]-2-methoxyanilino]acetic acid is sourced from PubChem (CID 71815794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).