2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone

C14H18ClNO3S2 — CID 2819370

IUPAC2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C14H18ClNO3S2/c15-12-3-5-13(6-4-12)21(18,19)10-9-20-11-14(17)16-7-1-2-8-16/h3-6H,1-2,7-11H2
InChIKeyRTCDOIYQZZWJCS-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.47
Rot. Bonds6

About 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone

2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 2819370) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID2819370
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone
SMILESO=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C14H18ClNO3S2/c15-12-3-5-13(6-4-12)21(18,19)10-9-20-11-14(17)16-7-1-2-8-16/h3-6H,1-2,7-11H2
InChIKeyRTCDOIYQZZWJCS-UHFFFAOYSA-N
XLogP2.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfonyl-N,N-dimethylacetamide
CID 2819413
N1-{2-[(4-chlorophenyl)sulfonyl]ethyl}-N1-(2-thienylmethyl)acetamide
CID 2820311
1-{3-[(4-Chlorophenyl)thio]propanoyl}azepane
CID 881444
2-Pyrrolidinone, 1-((4-chlorophenyl)sulfonyl)-
CID 667535
4-chloro-N-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 804278
2-(4-Chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 875508
4-chloro-N-ethyl-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzenesulfonamide
CID 934904
2-[(3,4-dichlorophenyl)sulfonyl]-N,N-diisopropylacetamide
CID 1486393
1-{3-[(4-Chlorophenyl)sulfonyl]-2-hydroxypropyl}-2-pyrrolidinone
CID 2726010
3-(4-chlorophenyl)sulfonyl-N-cyclopentylpropanamide
CID 2078300
2-(2,5-dichlorophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4409720
1-[(4-chlorophenyl)sulfonyl]-N-(2-pyrrolidin-1-ylethyl)cyclopropanecarboxamide
CID 3238139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone (CID 2819370) is 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone is O=C(CSCCS(=O)(=O)c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is RTCDOIYQZZWJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c15-12-3-5-13(6-4-12)21(18,19)10-9-20-11-14(17)16-7-1-2-8-16/h3-6H,1-2,7-11H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone?
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 347.89 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 2819370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).