N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide

C21H27N3O6S — CID 29458992

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
SMILESCOc1ccc(CN(C)C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-22(13-16-6-8-18(29-2)19(12-16)30-3)21(26)15-23-14-17(7-9-20(23)25)31(27,28)24-10-4-5-11-24/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
InChIKeyNRDYFECPMIAAFQ-UHFFFAOYSA-N
MW449.53 g/mol
LogP1.31
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide (PubChem CID 29458992) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
PubChem CID29458992
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide
SMILESCOc1ccc(CN(C)C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1OC
InChIInChI=1S/C21H27N3O6S/c1-22(13-16-6-8-18(29-2)19(12-16)30-3)21(26)15-23-14-17(7-9-20(23)25)31(27,28)24-10-4-5-11-24/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3
InChIKeyNRDYFECPMIAAFQ-UHFFFAOYSA-N
XLogP1.31
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide (CID 29458992) is N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide is COc1ccc(CN(C)C(=O)Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide?
The InChIKey is NRDYFECPMIAAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-22(13-16-6-8-18(29-2)19(12-16)30-3)21(26)15-23-14-17(7-9-20(23)25)31(27,28)24-10-4-5-11-24/h6-9,12,14H,4-5,10-11,13,15H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide has a molecular weight of 449.53 g/mol, XLogP of 1.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-oxo-5-pyrrolidin-1-ylsulfonyl-1-pyridinyl)acetamide is sourced from PubChem (CID 29458992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).