5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide

C21H25FN4O4S — CID 56579249

IUPAC5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCC2CCN(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H25FN4O4S/c1-14(27)24-17-5-8-20(25-31(2,29)30)19(11-17)21(28)23-12-15-9-10-26(13-15)18-6-3-16(22)4-7-18/h3-8,11,15,25H,9-10,12-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyURBVMAFIZAIGPO-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.41
Rot. Bonds7

About 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide

5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide (PubChem CID 56579249) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide
PubChem CID56579249
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC Name5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide
SMILESCC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCC2CCN(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H25FN4O4S/c1-14(27)24-17-5-8-20(25-31(2,29)30)19(11-17)21(28)23-12-15-9-10-26(13-15)18-6-3-16(22)4-7-18/h3-8,11,15,25H,9-10,12-13H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyURBVMAFIZAIGPO-UHFFFAOYSA-N
XLogP2.41
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976
N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95149559
4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-methylbenzamide
CID 129369399
5-acetamido-N-[3-(azepan-1-yl)propyl]-2-(methanesulfonamido)benzamide
CID 56579751
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 126797189
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide
CID 71875295
4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
CID 126809247
2-(difluoromethoxy)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 51125497
N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide
CID 129369404
5-acetamido-2-(methanesulfonamido)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 56579334
2-bromo-4-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 55621618

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide?
The IUPAC name of 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide (CID 56579249) is 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide.
What is the SMILES notation for 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide?
The canonical SMILES for 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide is CC(=O)Nc1ccc(NS(C)(=O)=O)c(C(=O)NCC2CCN(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide?
The InChIKey is URBVMAFIZAIGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-14(27)24-17-5-8-20(25-31(2,29)30)19(11-17)21(28)23-12-15-9-10-26(13-15)18-6-3-16(22)4-7-18/h3-8,11,15,25H,9-10,12-13H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide?
5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide has a molecular weight of 448.52 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(methanesulfonamido)benzamide is sourced from PubChem (CID 56579249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).