methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate

C23H29NO8S — CID 70685313

IUPACmethyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H29NO8S/c1-15(23(25)32-6)24-19-11-16(7-8-20(19)29-3)14-33(26,27)10-9-18-21(30-4)12-17(28-2)13-22(18)31-5/h7-13,15,24H,14H2,1-6H3/b10-9+/t15-/m0/s1
InChIKeyDDNKANXGUJYRAC-FEAKQIBJSA-N
MW479.55 g/mol
LogP3.28
Rot. Bonds11

About methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate

methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate (PubChem CID 70685313) has the molecular formula C23H29NO8S and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
PubChem CID70685313
Molecular FormulaC23H29NO8S
Molecular Weight479.55 g/mol
Exact Mass479.16
IUPAC Namemethyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC
InChIInChI=1S/C23H29NO8S/c1-15(23(25)32-6)24-19-11-16(7-8-20(19)29-3)14-33(26,27)10-9-18-21(30-4)12-17(28-2)13-22(18)31-5/h7-13,15,24H,14H2,1-6H3/b10-9+/t15-/m0/s1
InChIKeyDDNKANXGUJYRAC-FEAKQIBJSA-N
XLogP3.28
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate with MolForge

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Related Compounds

methyl N-[2-methoxy-5-[[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]carbamate
CID 142801174
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
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
(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-methoxy-N-[(1Z)-3-methylbuta-1,3-dienyl]-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]aniline
CID 126560347
[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl] (2S)-2-amino-3-hydroxypropanoate
CID 90827301
methyl N-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]-N-methylcarbamate
CID 171137401
2-[2-methoxy-5-[2-(2,4,6-trimethoxyphenyl)ethenylsulfonylmethyl]phenyl]guanidine
CID 85096180
[carboxy-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]phenyl]methyl]-triethylazanium
CID 87270173

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate?
The IUPAC name of methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate (CID 70685313) is methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate is COC(=O)[C@H](C)Nc1cc(CS(=O)(=O)/C=C/c2c(OC)cc(OC)cc2OC)ccc1OC.
What is the InChIKey of methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate?
The InChIKey is DDNKANXGUJYRAC-FEAKQIBJSA-N. The full InChI is InChI=1S/C23H29NO8S/c1-15(23(25)32-6)24-19-11-16(7-8-20(19)29-3)14-33(26,27)10-9-18-21(30-4)12-17(28-2)13-22(18)31-5/h7-13,15,24H,14H2,1-6H3/b10-9+/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate?
methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate has a molecular weight of 479.55 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfonylmethyl]anilino]propanoate is sourced from PubChem (CID 70685313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).