1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

C22H26N2O6S3 — CID 3783265

IUPAC1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)CSCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O6S3/c1-32(27,28)19-10-8-18(9-11-19)16-21(25)23-12-5-13-24(23)22(26)17-31-14-15-33(29,30)20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3
InChIKeyDFJBFTGWDZYHKL-UHFFFAOYSA-N
MW510.66 g/mol
LogP1.82
Rot. Bonds9

About 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone

1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (PubChem CID 3783265) has the molecular formula C22H26N2O6S3 and a molecular weight of 510.66 g/mol. Its IUPAC name is 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
PubChem CID3783265
Molecular FormulaC22H26N2O6S3
Molecular Weight510.66 g/mol
Exact Mass510.10
IUPAC Name1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)CSCCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O6S3/c1-32(27,28)19-10-8-18(9-11-19)16-21(25)23-12-5-13-24(23)22(26)17-31-14-15-33(29,30)20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3
InChIKeyDFJBFTGWDZYHKL-UHFFFAOYSA-N
XLogP1.82
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylsulfonylphenyl)-1-[2-[2-(3,4,5-trimethoxyphenyl)acetyl]pyrazolidin-1-yl]ethanone
CID 4685194
N-[3-[2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbonyl]phenyl]acetamide
CID 3869493
prop-2-enyl 2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carboxylate
CID 3709333
N-(2-methylpropyl)-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 3853711
N-[2-(4-chlorophenyl)ethyl]-2-[2-(4-methylsulfonylphenyl)acetyl]pyrazolidine-1-carbothioamide
CID 4994179
1-[2-(6-chloropyridine-3-carbonyl)pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 3845276
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273
2-[2-(4-methylsulfonylphenyl)acetyl]-N-(3-morpholin-4-ylpropyl)pyrazolidine-1-carbothioamide
CID 74224103
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
CID 2819433
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
N-[5-[2-(benzenesulfonyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-(4-methylsulfonylphenyl)acetamide
CID 44921990
1-[2-(4-methylsulfonylphenyl)aziridin-1-yl]-2-phenylethanone
CID 175343889

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The IUPAC name of 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone (CID 3783265) is 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone.
What is the SMILES notation for 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The canonical SMILES for 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is CS(=O)(=O)c1ccc(CC(=O)N2CCCN2C(=O)CSCCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
The InChIKey is DFJBFTGWDZYHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S3/c1-32(27,28)19-10-8-18(9-11-19)16-21(25)23-12-5-13-24(23)22(26)17-31-14-15-33(29,30)20-6-3-2-4-7-20/h2-4,6-11H,5,12-17H2,1H3.
What are the key properties of 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone?
1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone has a molecular weight of 510.66 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]pyrazolidin-1-yl]-2-(4-methylsulfonylphenyl)ethanone is sourced from PubChem (CID 3783265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).