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

C21H21FN4O5S2 — CID 53072893

IUPAC5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccccc3F)s2)cc1OC
InChIInChI=1S/C21H21FN4O5S2/c1-30-17-10-9-13(12-18(17)31-2)33(28,29)26-11-5-8-16(26)20-24-25-21(32-20)19(27)23-15-7-4-3-6-14(15)22/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,23,27)
InChIKeyHKMKWCBWFQAGGQ-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.47
Rot. Bonds7

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

5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072893) has the molecular formula C21H21FN4O5S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072893
Molecular FormulaC21H21FN4O5S2
Molecular Weight492.55 g/mol
Exact Mass492.09
IUPAC Name5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccccc3F)s2)cc1OC
InChIInChI=1S/C21H21FN4O5S2/c1-30-17-10-9-13(12-18(17)31-2)33(28,29)26-11-5-8-16(26)20-24-25-21(32-20)19(27)23-15-7-4-3-6-14(15)22/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,23,27)
InChIKeyHKMKWCBWFQAGGQ-UHFFFAOYSA-N
XLogP3.47
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072902
5-[1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072918
5-[(2R)-1-(3-chloro-4-methylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071626
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071646
5-[(2S)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071110
5-[(2R)-1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071649
N-(2-fluorophenyl)-5-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072908
5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071709
N-(2,4-difluorophenyl)-5-[(2S)-1-(3,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071621
N-(2-fluorophenyl)-5-[(2S)-1-quinolin-8-ylsulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071657
N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071515
5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 95071375

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 53072893) is 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccccc3F)s2)cc1OC.
What is the InChIKey of 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is HKMKWCBWFQAGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O5S2/c1-30-17-10-9-13(12-18(17)31-2)33(28,29)26-11-5-8-16(26)20-24-25-21(32-20)19(27)23-15-7-4-3-6-14(15)22/h3-4,6-7,9-10,12,16H,5,8,11H2,1-2H3,(H,23,27).
What are the key properties of 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 492.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).