1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine

C15H22ClNO3S — CID 116815217

IUPAC1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc(C2CCCN2S(=O)(=O)CCCCCl)cc1
InChIInChI=1S/C15H22ClNO3S/c1-20-14-8-6-13(7-9-14)15-5-4-11-17(15)21(18,19)12-3-2-10-16/h6-9,15H,2-5,10-12H2,1H3
InChIKeyQSTWHDIOKTUMJP-UHFFFAOYSA-N
MW331.87 g/mol
LogP3.18
Rot. Bonds7

About 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine

1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine (PubChem CID 116815217) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
PubChem CID116815217
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
SMILESCOc1ccc(C2CCCN2S(=O)(=O)CCCCCl)cc1
InChIInChI=1S/C15H22ClNO3S/c1-20-14-8-6-13(7-9-14)15-5-4-11-17(15)21(18,19)12-3-2-10-16/h6-9,15H,2-5,10-12H2,1H3
InChIKeyQSTWHDIOKTUMJP-UHFFFAOYSA-N
XLogP3.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
1-(4-chlorobutylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 116815219
2-(3-bromophenyl)-1-(3-chloropropylsulfonyl)pyrrolidine
CID 54877163
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
(2R)-2-(4-methoxyphenyl)-N-methyl-N-(2-methylpropyl)pyrrolidine-1-sulfonamide
CID 97260415
(2S)-2-(4-methylphenyl)-1-propylsulfonylpyrrolidine
CID 51855861
(2R)-2-(4-methoxyphenyl)-1-[4-(2-methylpropyl)phenyl]sulfonylpyrrolidine
CID 94080813
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine
CID 118879261

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine?
The IUPAC name of 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine (CID 116815217) is 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine.
What is the SMILES notation for 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine?
The canonical SMILES for 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine is COc1ccc(C2CCCN2S(=O)(=O)CCCCCl)cc1.
What is the InChIKey of 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine?
The InChIKey is QSTWHDIOKTUMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-20-14-8-6-13(7-9-14)15-5-4-11-17(15)21(18,19)12-3-2-10-16/h6-9,15H,2-5,10-12H2,1H3.
What are the key properties of 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine?
1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine has a molecular weight of 331.87 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine is sourced from PubChem (CID 116815217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).