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

C21H21ClN4O3S2 — CID 53072687

IUPACN-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C21H21ClN4O3S2/c1-13-5-10-17(12-14(13)2)31(28,29)26-11-3-4-18(26)20-24-25-21(30-20)19(27)23-16-8-6-15(22)7-9-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,23,27)
InChIKeyXPSBWGGGWIQIAF-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.59
Rot. Bonds5

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

N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072687) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072687
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC NameN-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C
InChIInChI=1S/C21H21ClN4O3S2/c1-13-5-10-17(12-14(13)2)31(28,29)26-11-3-4-18(26)20-24-25-21(30-20)19(27)23-16-8-6-15(22)7-9-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,23,27)
InChIKeyXPSBWGGGWIQIAF-UHFFFAOYSA-N
XLogP4.59
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071515
N-(4-chlorophenyl)-5-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071383
N-(4-chlorophenyl)-5-[(2R)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071385
N-(4-chlorophenyl)-5-[1-(4-ethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072689
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071457
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(3,4-difluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071497
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-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071354
5-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-(2-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071646
N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072766
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-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071513

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072687) is N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C.
What is the InChIKey of N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is XPSBWGGGWIQIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-13-5-10-17(12-14(13)2)31(28,29)26-11-3-4-18(26)20-24-25-21(30-20)19(27)23-16-8-6-15(22)7-9-16/h5-10,12,18H,3-4,11H2,1-2H3,(H,23,27).
What are the key properties of N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 4.59, 5 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-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).