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

C21H20F2N4O3S2 — CID 95071515

IUPACN-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1C
InChIInChI=1S/C21H20F2N4O3S2/c1-12-5-7-15(10-13(12)2)32(29,30)27-9-3-4-18(27)20-25-26-21(31-20)19(28)24-14-6-8-16(22)17(23)11-14/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyMMCQAFQMHOUDRW-GOSISDBHSA-N
MW478.55 g/mol
LogP4.21
Rot. Bonds5

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

N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 95071515) has the molecular formula C21H20F2N4O3S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID95071515
Molecular FormulaC21H20F2N4O3S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC NameN-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1C
InChIInChI=1S/C21H20F2N4O3S2/c1-12-5-7-15(10-13(12)2)32(29,30)27-9-3-4-18(27)20-25-26-21(31-20)19(28)24-14-6-8-16(22)17(23)11-14/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,24,28)/t18-/m1/s1
InChIKeyMMCQAFQMHOUDRW-GOSISDBHSA-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-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072687
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071497
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071457
N-(3,4-difluorophenyl)-5-[(2R)-1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071513
N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071084
N-(3-fluorophenyl)-5-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071153
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071110
N-(4-chlorophenyl)-5-[(2R)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071385
5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 95071375
N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072689

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 95071515) is N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1C.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MMCQAFQMHOUDRW-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F2N4O3S2/c1-12-5-7-15(10-13(12)2)32(29,30)27-9-3-4-18(27)20-25-26-21(31-20)19(28)24-14-6-8-16(22)17(23)11-14/h5-8,10-11,18H,3-4,9H2,1-2H3,(H,24,28)/t18-/m1/s1.
What are the key properties of N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-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-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 95071515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).