1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

C21H25FN2O6S — CID 24642299

IUPAC1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H25FN2O6S/c1-28-17-12-19(30-3)18(29-2)11-14(17)13-23-21(25)16-8-6-10-24(16)31(26,27)20-9-5-4-7-15(20)22/h4-5,7,9,11-12,16H,6,8,10,13H2,1-3H3,(H,23,25)
InChIKeyGWMBJMRHXDTBFS-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.32
Rot. Bonds8

About 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide

1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 24642299) has the molecular formula C21H25FN2O6S and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID24642299
Molecular FormulaC21H25FN2O6S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F
InChIInChI=1S/C21H25FN2O6S/c1-28-17-12-19(30-3)18(29-2)11-14(17)13-23-21(25)16-8-6-10-24(16)31(26,27)20-9-5-4-7-15(20)22/h4-5,7,9,11-12,16H,6,8,10,13H2,1-3H3,(H,23,25)
InChIKeyGWMBJMRHXDTBFS-UHFFFAOYSA-N
XLogP2.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779
(2R)-1-(5-methoxy-2-methylphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 30128088
N-[2-(4-fluorophenyl)ethyl]-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 24639477
(2S)-N-[(2-methoxyphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30389661
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 2973401
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
1-(2-fluorophenyl)sulfonyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 24644538
(2S)-N-(2,4-difluorophenyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 11936672
1-(benzenesulfonyl)-N-[[2-(methoxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134023239
(2R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 98747340
(2R)-N-[(2-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 93060358

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide (CID 24642299) is 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is COc1cc(OC)c(OC)cc1CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is GWMBJMRHXDTBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O6S/c1-28-17-12-19(30-3)18(29-2)11-14(17)13-23-21(25)16-8-6-10-24(16)31(26,27)20-9-5-4-7-15(20)22/h4-5,7,9,11-12,16H,6,8,10,13H2,1-3H3,(H,23,25).
What are the key properties of 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide?
1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 452.50 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)sulfonyl-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24642299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).