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

C20H19ClN4O3S2 — CID 53072766

IUPACN-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C20H19ClN4O3S2/c1-13-6-2-3-10-17(13)30(27,28)25-11-5-9-16(25)19-23-24-20(29-19)18(26)22-15-8-4-7-14(21)12-15/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,22,26)
InChIKeySQIHWGGNKBLKRO-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.28
Rot. Bonds5

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

N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072766) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072766
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC NameN-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C20H19ClN4O3S2/c1-13-6-2-3-10-17(13)30(27,28)25-11-5-9-16(25)19-23-24-20(29-19)18(26)22-15-8-4-7-14(21)12-15/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,22,26)
InChIKeySQIHWGGNKBLKRO-UHFFFAOYSA-N
XLogP4.28
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[(2S)-1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071238
N-(3-chlorophenyl)-5-[(2S)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071423
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071445
N-(4-chlorophenyl)-5-[(2R)-1-(3-chlorophenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071385
5-[(2R)-1-(5-chloro-2-methoxyphenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071125
N-(3,4-difluorophenyl)-5-[(2R)-1-(2,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071513
N-(3-chlorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072297
N-(1,3-benzodioxol-5-yl)-5-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072799
5-[1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072669
N-(4-chlorophenyl)-5-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072687
5-[(2R)-1-(2,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95071156
N-(3-fluorophenyl)-5-[(2R)-1-(3-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071153

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072766) is N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1S(=O)(=O)N1CCCC1c1nnc(C(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SQIHWGGNKBLKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c1-13-6-2-3-10-17(13)30(27,28)25-11-5-9-16(25)19-23-24-20(29-19)18(26)22-15-8-4-7-14(21)12-15/h2-4,6-8,10,12,16H,5,9,11H2,1H3,(H,22,26).
What are the key properties of N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[1-(2-methylphenyl)sulfonylpyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).