3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine

C13H18ClNO2S — CID 63400652

IUPAC3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
SMILESCCCc1ccc(S(=O)(=O)N2CCC(Cl)C2)cc1
InChIInChI=1S/C13H18ClNO2S/c1-2-3-11-4-6-13(7-5-11)18(16,17)15-9-8-12(14)10-15/h4-7,12H,2-3,8-10H2,1H3
InChIKeyAAVXFCSCVGTXEA-UHFFFAOYSA-N
MW287.81 g/mol
LogP2.64
Rot. Bonds4

About 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine

3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine (PubChem CID 63400652) has the molecular formula C13H18ClNO2S and a molecular weight of 287.81 g/mol. Its IUPAC name is 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
PubChem CID63400652
Molecular FormulaC13H18ClNO2S
Molecular Weight287.81 g/mol
Exact Mass287.07
IUPAC Name3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
SMILESCCCc1ccc(S(=O)(=O)N2CCC(Cl)C2)cc1
InChIInChI=1S/C13H18ClNO2S/c1-2-3-11-4-6-13(7-5-11)18(16,17)15-9-8-12(14)10-15/h4-7,12H,2-3,8-10H2,1H3
InChIKeyAAVXFCSCVGTXEA-UHFFFAOYSA-N
XLogP2.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(4-propylphenyl)sulfonylpyrrolidin-3-ol
CID 66291747
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
N-methyl-1-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977456
3-bromo-1-(4-propylphenyl)sulfonylpiperidine
CID 80676471
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
4-(benzenesulfonyl)-1-(4-propylphenyl)sulfonylpiperidine
CID 90589463
3,5-dimethyl-1-(4-propylphenyl)sulfonylpiperazine
CID 63871954
(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135089062
2-methoxy-3-[1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]oxypyrazine
CID 90637218
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine?
The IUPAC name of 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine (CID 63400652) is 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine?
The canonical SMILES for 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine is CCCc1ccc(S(=O)(=O)N2CCC(Cl)C2)cc1.
What is the InChIKey of 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine?
The InChIKey is AAVXFCSCVGTXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2S/c1-2-3-11-4-6-13(7-5-11)18(16,17)15-9-8-12(14)10-15/h4-7,12H,2-3,8-10H2,1H3.
What are the key properties of 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine?
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine has a molecular weight of 287.81 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 63400652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).