4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid

C22H26N2O9S — CID 126559014

IUPAC4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NC(=O)CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H26N2O9S/c1-30-15-10-18(31-2)16(19(11-15)32-3)7-8-34(28,29)13-14-9-17(22(33-4)23-12-14)24-20(25)5-6-21(26)27/h7-12H,5-6,13H2,1-4H3,(H,24,25)(H,26,27)/b8-7+
InChIKeySVYBCCSNXAFQFB-BQYQJAHWSA-N
MW494.52 g/mol
LogP2.51
Rot. Bonds12

About 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 126559014) has the molecular formula C22H26N2O9S and a molecular weight of 494.52 g/mol. Its IUPAC name is 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID126559014
Molecular FormulaC22H26N2O9S
Molecular Weight494.52 g/mol
Exact Mass494.14
IUPAC Name4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCOc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NC(=O)CCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C22H26N2O9S/c1-30-15-10-18(31-2)16(19(11-15)32-3)7-8-34(28,29)13-14-9-17(22(33-4)23-12-14)24-20(25)5-6-21(26)27/h7-12H,5-6,13H2,1-4H3,(H,24,25)(H,26,27)/b8-7+
InChIKeySVYBCCSNXAFQFB-BQYQJAHWSA-N
XLogP2.51
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

methyl (E)-4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobut-2-enoate
CID 126519336
ethyl (Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-enoate
CID 139417283
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 126519288
(Z)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-1-naphthalen-2-ylprop-2-en-1-one
CID 126519340
(Z)-1-(2-chloro-3,4,5-trimethoxyphenyl)-3-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]prop-2-en-1-one
CID 126519477
2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 6918736
methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
sodium;hydride;2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]acetic acid
CID 173010380
2-hydroxy-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]-2-methylpropanamide
CID 10345049
1,2,3-trimethoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]benzene
CID 74057519
(Z)-3-[[5-[[(E)-2-(2,4-dimethoxyphenyl)ethenyl]sulfonylmethyl]-2-methoxy-3-pyridinyl]amino]-1-piperazin-1-ylprop-2-en-1-one
CID 126559020
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
CID 70685313

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid (CID 126559014) is 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid is COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NC(=O)CCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is SVYBCCSNXAFQFB-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H26N2O9S/c1-30-15-10-18(31-2)16(19(11-15)32-3)7-8-34(28,29)13-14-9-17(22(33-4)23-12-14)24-20(25)5-6-21(26)27/h7-12H,5-6,13H2,1-4H3,(H,24,25)(H,26,27)/b8-7+.
What are the key properties of 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid?
4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 494.52 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 126559014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).