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

C21H20F2N4O3S2 — CID 95071621

IUPACN-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3F)s2)c1
InChIInChI=1S/C21H20F2N4O3S2/c1-12-8-13(2)10-15(9-12)32(29,30)27-7-3-4-18(27)20-25-26-21(31-20)19(28)24-17-6-5-14(22)11-16(17)23/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyBFPGYHYAXYLTAW-SFHVURJKSA-N
MW478.55 g/mol
LogP4.21
Rot. Bonds5

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

N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071621) has the molecular formula C21H20F2N4O3S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071621
Molecular FormulaC21H20F2N4O3S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC NameN-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3F)s2)c1
InChIInChI=1S/C21H20F2N4O3S2/c1-12-8-13(2)10-15(9-12)32(29,30)27-7-3-4-18(27)20-25-26-21(31-20)19(28)24-17-6-5-14(22)11-16(17)23/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyBFPGYHYAXYLTAW-SFHVURJKSA-N
XLogP4.21
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-difluorophenyl)-5-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072841
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
N-(2,4-difluorophenyl)-5-[(2R)-1-(2,4,5-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071609
N-(2,4-difluorophenyl)-5-[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072865
N-(2,4-difluorophenyl)-5-[(2S)-1-propylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071556
N-(2,4-difluorophenyl)-5-[1-(3,5-dimethylphenyl)sulfonylpiperidin-4-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50818892
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071709
N-(3-fluorophenyl)-5-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071153
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071084
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071621) is N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(F)cc3F)s2)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BFPGYHYAXYLTAW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F2N4O3S2/c1-12-8-13(2)10-15(9-12)32(29,30)27-7-3-4-18(27)20-25-26-21(31-20)19(28)24-17-6-5-14(22)11-16(17)23/h5-6,8-11,18H,3-4,7H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).