[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C23H24ClN3O3S2 — CID 979715

IUPAC[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3/t21-/m1/s1
InChIKeyGRDJAKFZZVEZRY-OAQYLSRUSA-N
MW490.05 g/mol
LogP5.11
Rot. Bonds5

About [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 979715) has the molecular formula C23H24ClN3O3S2 and a molecular weight of 490.05 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID979715
Molecular FormulaC23H24ClN3O3S2
Molecular Weight490.05 g/mol
Exact Mass489.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1
InChIInChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3/t21-/m1/s1
InChIKeyGRDJAKFZZVEZRY-OAQYLSRUSA-N
XLogP5.11
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(benzenesulfonyl)pyrrolidin-2-yl]-[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]methanone
CID 41316147
(3,5-dimethyl-4-phenylsulfanylpyrazol-1-yl)-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 1191525
4-(4-chlorophenyl)sulfanyl-1-(4-chlorophenyl)sulfonyl-3,5-dimethylpyrazole
CID 980507
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
[1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55941516
(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 54347968
[(2R)-4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 10025133
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368
methyl 1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 95118069

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 979715) is [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)n2nc(C)c(Sc3ccc(Cl)cc3)c2C)cc1.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is GRDJAKFZZVEZRY-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H24ClN3O3S2/c1-15-6-12-20(13-7-15)32(29,30)26-14-4-5-21(26)23(28)27-17(3)22(16(2)25-27)31-19-10-8-18(24)9-11-19/h6-13,21H,4-5,14H2,1-3H3/t21-/m1/s1.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 490.05 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 979715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).