2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide

C21H26N2O5S — CID 8857144

IUPAC2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(S(C)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-27-16-9-10-18(20(13-16)28-2)19-8-5-11-23(19)14-21(24)22-15-6-4-7-17(12-15)29(3,25)26/h4,6-7,9-10,12-13,19H,5,8,11,14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyHZYBDPHLIVSNBA-IBGZPJMESA-N
MW418.52 g/mol
LogP2.88
Rot. Bonds7

About 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide

2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 8857144) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
PubChem CID8857144
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(S(C)(=O)=O)c2)c(OC)c1
InChIInChI=1S/C21H26N2O5S/c1-27-16-9-10-18(20(13-16)28-2)19-8-5-11-23(19)14-21(24)22-15-6-4-7-17(12-15)29(3,25)26/h4,6-7,9-10,12-13,19H,5,8,11,14H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyHZYBDPHLIVSNBA-IBGZPJMESA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanophenyl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835101
N-(3-cyanophenyl)-2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 8835103
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8835105
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 55409196
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]acetamide
CID 26648669
methyl 2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 8835199
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 8831486
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 46615040
2-[[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857019
2-[[2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]amino]acetamide
CID 8857011
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 8853855

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide (CID 8857144) is 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide is COc1ccc([C@@H]2CCCN2CC(=O)Nc2cccc(S(C)(=O)=O)c2)c(OC)c1.
What is the InChIKey of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
The InChIKey is HZYBDPHLIVSNBA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-27-16-9-10-18(20(13-16)28-2)19-8-5-11-23(19)14-21(24)22-15-6-4-7-17(12-15)29(3,25)26/h4,6-7,9-10,12-13,19H,5,8,11,14H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide?
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 8857144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).