3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate

C23H26N3O7S- — CID 174686421

IUPAC3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate
SMILESCOc1ccc(C(CCS(=O)[O-])N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)cc1OC
InChIInChI=1S/C23H27N3O7S/c1-25(2)13-20(27)24-16-7-5-6-15-21(16)23(29)26(22(15)28)17(10-11-34(30)31)14-8-9-18(32-3)19(12-14)33-4/h5-9,12,17H,10-11,13H2,1-4H3,(H,24,27)(H,30,31)/p-1
InChIKeyWMASJHOYPXJIDT-UHFFFAOYSA-M
MW488.54 g/mol
LogP1.81
Rot. Bonds10

About 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate

3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate (PubChem CID 174686421) has the molecular formula C23H26N3O7S- and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate
PubChem CID174686421
Molecular FormulaC23H26N3O7S-
Molecular Weight488.54 g/mol
Exact Mass488.15
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate
SMILESCOc1ccc(C(CCS(=O)[O-])N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)cc1OC
InChIInChI=1S/C23H27N3O7S/c1-25(2)13-20(27)24-16-7-5-6-15-21(16)23(29)26(22(15)28)17(10-11-34(30)31)14-8-9-18(32-3)19(12-14)33-4/h5-9,12,17H,10-11,13H2,1-4H3,(H,24,27)(H,30,31)/p-1
InChIKeyWMASJHOYPXJIDT-UHFFFAOYSA-M
XLogP1.81
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-(dimethylamino)propanoylamino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propane-1-sulfinate
CID 135370014
2-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydrochloride
CID 23139788
2-(dimethylamino)-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;hydron;chloride
CID 66718539
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
3-(dimethylamino)-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]propanamide
CID 18758354
2-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)-N,N-dimethylpropanamide;hydrochloride
CID 142655664
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-[formyl(hydroxy)amino]propyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 22387259
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
2-(dimethylamino)-N-(2-methylsulfinyl-1,3-dioxoisoindol-4-yl)acetamide
CID 166810201
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate (CID 174686421) is 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate is COc1ccc(C(CCS(=O)[O-])N2C(=O)c3cccc(NC(=O)CN(C)C)c3C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate?
The InChIKey is WMASJHOYPXJIDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N3O7S/c1-25(2)13-20(27)24-16-7-5-6-15-21(16)23(29)26(22(15)28)17(10-11-34(30)31)14-8-9-18(32-3)19(12-14)33-4/h5-9,12,17H,10-11,13H2,1-4H3,(H,24,27)(H,30,31)/p-1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate?
3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate has a molecular weight of 488.54 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[4-[[2-(dimethylamino)acetyl]amino]-1,3-dioxoisoindol-2-yl]propane-1-sulfinate is sourced from PubChem (CID 174686421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).