[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone

C22H22ClN3O3S2 — CID 22331204

IUPAC[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone
SMILESCc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-15-21(30-18-12-10-17(23)11-13-18)16(2)26(24-15)22(27)20-9-6-14-25(20)31(28,29)19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3
InChIKeyRJRKOXZAQJTXAQ-UHFFFAOYSA-N
MW476.02 g/mol
LogP4.80
Rot. Bonds5

About [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone

[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone (PubChem CID 22331204) has the molecular formula C22H22ClN3O3S2 and a molecular weight of 476.02 g/mol. Its IUPAC name is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone
PubChem CID22331204
Molecular FormulaC22H22ClN3O3S2
Molecular Weight476.02 g/mol
Exact Mass475.08
IUPAC Name[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone
SMILESCc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O3S2/c1-15-21(30-18-12-10-17(23)11-13-18)16(2)26(24-15)22(27)20-9-6-14-25(20)31(28,29)19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3
InChIKeyRJRKOXZAQJTXAQ-UHFFFAOYSA-N
XLogP4.80
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.02
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]benzenesulfonamide
CID 1540799
1-({1-[(4-chlorophenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-3,5-dimethyl-1H-pyrazole
CID 3243549
(3,5-dimethyl-4-(phenylthio)-1H-pyrazol-1-yl)(1-((4-fluorophenyl)sulfonyl)pyrrolidin-2-yl)methanone
CID 3448843
1-[1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 3540867
4-chlorophenyl 3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinyl}carbonyl)-1H-pyrazol-4-yl sulfide
CID 5190637
(3,5-dimethyl-1H-pyrazol-1-yl)[1-(phenylsulfonyl)pyrrolidin-2-yl]methanone
CID 3373140
4-Chloro-N-(2-{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)benzene-1-sulfonamide
CID 4093626
3,5-dimethyl-1-((phenylsulfonyl)prolyl)-4-(phenylthio)-1H-pyrazole
CID 6620730
1-[1-(Benzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 22331202
N-(2-{4-[(4-Chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-YL}-2-oxoethyl)-4-fluorobenzene-1-sulfonamide
CID 1191532
[1-(4-Chlorophenyl)sulfonylpyrrolidin-2-yl]-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 4393451
3,5-Dimethyl-1-[1-(4-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]-4-(phenylsulfanyl)-1H-pyrazole
CID 22331201

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone (CID 22331204) is [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone is Cc1nn(C(=O)C2CCCN2S(=O)(=O)c2ccccc2)c(C)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone?
The InChIKey is RJRKOXZAQJTXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S2/c1-15-21(30-18-12-10-17(23)11-13-18)16(2)26(24-15)22(27)20-9-6-14-25(20)31(28,29)19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,6,9,14H2,1-2H3.
What are the key properties of [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone?
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone has a molecular weight of 476.02 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone is sourced from PubChem (CID 22331204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).