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

C21H21ClN4O3S2 — CID 53072689

IUPACN-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C21H21ClN4O3S2/c1-2-14-5-11-17(12-6-14)31(28,29)26-13-3-4-18(26)20-24-25-21(30-20)19(27)23-16-9-7-15(22)8-10-16/h5-12,18H,2-4,13H2,1H3,(H,23,27)
InChIKeyYRNKTMALEHXSCT-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.53
Rot. Bonds6

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

N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072689) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072689
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C21H21ClN4O3S2/c1-2-14-5-11-17(12-6-14)31(28,29)26-13-3-4-18(26)20-24-25-21(30-20)19(27)23-16-9-7-15(22)8-10-16/h5-12,18H,2-4,13H2,1H3,(H,23,27)
InChIKeyYRNKTMALEHXSCT-UHFFFAOYSA-N
XLogP4.53
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
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-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071463
N-(4-chlorophenyl)-5-[(2R)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071385
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071646
5-[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071354
5-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 95071375
N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071515
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071462
N-(3-fluorophenyl)-5-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071084
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072729

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072689) is N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YRNKTMALEHXSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-2-14-5-11-17(12-6-14)31(28,29)26-13-3-4-18(26)20-24-25-21(30-20)19(27)23-16-9-7-15(22)8-10-16/h5-12,18H,2-4,13H2,1H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).