2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

C21H23ClN2O6S — CID 20997051

IUPAC2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2Cl)cc1OC
InChIInChI=1S/C21H23ClN2O6S/c1-13-12-31(27,28)24(21(13)26)15-5-6-16(17(22)11-15)20(25)23-9-8-14-4-7-18(29-2)19(10-14)30-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)
InChIKeyBXOAFFQFAADPLL-UHFFFAOYSA-N
MW466.94 g/mol
LogP2.64
Rot. Bonds7

About 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (PubChem CID 20997051) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
PubChem CID20997051
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2Cl)cc1OC
InChIInChI=1S/C21H23ClN2O6S/c1-13-12-31(27,28)24(21(13)26)15-5-6-16(17(22)11-15)20(25)23-9-8-14-4-7-18(29-2)19(10-14)30-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)
InChIKeyBXOAFFQFAADPLL-UHFFFAOYSA-N
XLogP2.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833614
2-chloro-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 20997050
2-chloro-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-(3-phenylpropyl)benzamide
CID 26833635
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxybenzamide
CID 110763510
2-chloro-N-(3,4-dimethylphenyl)-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833655
N-[2-(4-chlorophenyl)ethyl]-2-methoxy-5-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21005442
2-chloro-N-(2,3-dimethylphenyl)-4-[(4R)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]benzamide
CID 26833661
4-[(4S)-4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 26824231
2-chloro-N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 9269951
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
N-[(4-chlorophenyl)methyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide
CID 20996629
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide (CID 20997051) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is COc1ccc(CCNC(=O)c2ccc(N3C(=O)C(C)CS3(=O)=O)cc2Cl)cc1OC.
What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
The InChIKey is BXOAFFQFAADPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-13-12-31(27,28)24(21(13)26)15-5-6-16(17(22)11-15)20(25)23-9-8-14-4-7-18(29-2)19(10-14)30-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25).
What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide?
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide has a molecular weight of 466.94 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzamide is sourced from PubChem (CID 20997051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).