5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

C19H15F3N4O3S2 — CID 95071709

IUPAC5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C19H15F3N4O3S2/c20-11-7-8-16(13(22)10-11)31(28,29)26-9-3-6-15(26)18-24-25-19(30-18)17(27)23-14-5-2-1-4-12(14)21/h1-2,4-5,7-8,10,15H,3,6,9H2,(H,23,27)/t15-/m0/s1
InChIKeyXKCCYAXRRQYFMD-HNNXBMFYSA-N
MW468.48 g/mol
LogP3.73
Rot. Bonds5

About 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071709) has the molecular formula C19H15F3N4O3S2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071709
Molecular FormulaC19H15F3N4O3S2
Molecular Weight468.48 g/mol
Exact Mass468.05
IUPAC Name5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2F)s1
InChIInChI=1S/C19H15F3N4O3S2/c20-11-7-8-16(13(22)10-11)31(28,29)26-9-3-6-15(26)18-24-25-19(30-18)17(27)23-14-5-2-1-4-12(14)21/h1-2,4-5,7-8,10,15H,3,6,9H2,(H,23,27)/t15-/m0/s1
InChIKeyXKCCYAXRRQYFMD-HNNXBMFYSA-N
XLogP3.73
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-5-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072908
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072729
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071335
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072669
5-[(2R)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071156
N-(2,4-difluorophenyl)-5-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072865
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
N-(3-chlorophenyl)-5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071423
N-(2,4-difluorophenyl)-5-[(2R)-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071609
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071646
N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071657
5-[(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071649

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 95071709) is 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccccc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2F)s1.
What is the InChIKey of 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XKCCYAXRRQYFMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15F3N4O3S2/c20-11-7-8-16(13(22)10-11)31(28,29)26-9-3-6-15(26)18-24-25-19(30-18)17(27)23-14-5-2-1-4-12(14)21/h1-2,4-5,7-8,10,15H,3,6,9H2,(H,23,27)/t15-/m0/s1.
What are the key properties of 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).