N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide

C20H23FN2O4S — CID 91917769

IUPACN-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(CC(=O)NCc2ccccc2)C1
InChIInChI=1S/C20H23FN2O4S/c1-27-18-8-7-17(21)12-19(18)28(25,26)23-10-9-16(14-23)11-20(24)22-13-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13-14H2,1H3,(H,22,24)
InChIKeyNQRQXUWNEWCUEF-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.55
Rot. Bonds7

About N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide

N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide (PubChem CID 91917769) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide
PubChem CID91917769
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC NameN-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide
SMILESCOc1ccc(F)cc1S(=O)(=O)N1CCC(CC(=O)NCc2ccccc2)C1
InChIInChI=1S/C20H23FN2O4S/c1-27-18-8-7-17(21)12-19(18)28(25,26)23-10-9-16(14-23)11-20(24)22-13-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13-14H2,1H3,(H,22,24)
InChIKeyNQRQXUWNEWCUEF-UHFFFAOYSA-N
XLogP2.55
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide (CID 91917769) is N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide is COc1ccc(F)cc1S(=O)(=O)N1CCC(CC(=O)NCc2ccccc2)C1.
What is the InChIKey of N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide?
The InChIKey is NQRQXUWNEWCUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-27-18-8-7-17(21)12-19(18)28(25,26)23-10-9-16(14-23)11-20(24)22-13-15-5-3-2-4-6-15/h2-8,12,16H,9-11,13-14H2,1H3,(H,22,24).
What are the key properties of N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide?
N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide has a molecular weight of 406.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(5-fluoro-2-methoxyphenyl)sulfonylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 91917769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).