1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide

C16H19F3N4O2S — CID 126785616

IUPAC1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCN(c2ccc(F)cc2)C1)c1cnn(CC(F)F)c1
InChIInChI=1S/C16H19F3N4O2S/c17-13-1-3-14(4-2-13)22-6-5-12(9-22)7-21-26(24,25)15-8-20-23(10-15)11-16(18)19/h1-4,8,10,12,16,21H,5-7,9,11H2
InChIKeyZRIOAVRGUKJAEN-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.09
Rot. Bonds7

About 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide

1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide (PubChem CID 126785616) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
PubChem CID126785616
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide
SMILESO=S(=O)(NCC1CCN(c2ccc(F)cc2)C1)c1cnn(CC(F)F)c1
InChIInChI=1S/C16H19F3N4O2S/c17-13-1-3-14(4-2-13)22-6-5-12(9-22)7-21-26(24,25)15-8-20-23(10-15)11-16(18)19/h1-4,8,10,12,16,21H,5-7,9,11H2
InChIKeyZRIOAVRGUKJAEN-UHFFFAOYSA-N
XLogP2.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
1-(2,2-difluoroethyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-sulfonamide
CID 120709011
dimethyl 5-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522834
dimethyl 5-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 52522833
2,5-dibromo-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 52909919
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
1-(4-chlorophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]methanesulfonamide
CID 110640715
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
1-(2,2-difluoroethyl)-N-pyrrolidin-3-ylpyrazole-4-sulfonamide;hydrochloride
CID 120707652
4-fluoro-2-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 110413676
1-(2,2-difluoroethyl)-N-piperidin-3-ylpyrazole-4-sulfonamide;hydrochloride
CID 120707191

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide (CID 126785616) is 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide is O=S(=O)(NCC1CCN(c2ccc(F)cc2)C1)c1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide?
The InChIKey is ZRIOAVRGUKJAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O2S/c17-13-1-3-14(4-2-13)22-6-5-12(9-22)7-21-26(24,25)15-8-20-23(10-15)11-16(18)19/h1-4,8,10,12,16,21H,5-7,9,11H2.
What are the key properties of 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide?
1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide has a molecular weight of 388.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 126785616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).