1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine

C14H20ClNO4S — CID 103541193

IUPAC1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(OCCCCl)cc2)C1
InChIInChI=1S/C14H20ClNO4S/c1-19-13-7-9-16(11-13)21(17,18)14-5-3-12(4-6-14)20-10-2-8-15/h3-6,13H,2,7-11H2,1H3
InChIKeyLRFVJSVMAFOGOD-UHFFFAOYSA-N
MW333.84 g/mol
LogP2.10
Rot. Bonds7

About 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine

1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine (PubChem CID 103541193) has the molecular formula C14H20ClNO4S and a molecular weight of 333.84 g/mol. Its IUPAC name is 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine
PubChem CID103541193
Molecular FormulaC14H20ClNO4S
Molecular Weight333.84 g/mol
Exact Mass333.08
IUPAC Name1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine
SMILESCOC1CCN(S(=O)(=O)c2ccc(OCCCCl)cc2)C1
InChIInChI=1S/C14H20ClNO4S/c1-19-13-7-9-16(11-13)21(17,18)14-5-3-12(4-6-14)20-10-2-8-15/h3-6,13H,2,7-11H2,1H3
InChIKeyLRFVJSVMAFOGOD-UHFFFAOYSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[4-(3-methoxypyrrolidin-1-yl)sulfonylphenoxy]ethanamine
CID 103541412
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
1-(4-fluorophenyl)sulfonyl-3-methoxypyrrolidine
CID 108781060
(3R)-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidin-3-ol
CID 66291408
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371705
1-[3-(chloromethyl)-4-fluorophenyl]sulfonyl-3-methoxypyrrolidine
CID 103541203
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
1-(4-propoxyphenyl)sulfonylpyrrolidin-3-ol
CID 62917470
1-(3,4-dimethoxyphenyl)sulfonyl-3-methoxypyrrolidine
CID 108781072
N-[[4-(3-methoxypyrrolidin-1-yl)sulfonylphenyl]methyl]propan-1-amine
CID 103535331
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119971933
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidine-3-thiol
CID 88954947

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine?
The IUPAC name of 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine (CID 103541193) is 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine.
What is the SMILES notation for 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine?
The canonical SMILES for 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine is COC1CCN(S(=O)(=O)c2ccc(OCCCCl)cc2)C1.
What is the InChIKey of 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine?
The InChIKey is LRFVJSVMAFOGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4S/c1-19-13-7-9-16(11-13)21(17,18)14-5-3-12(4-6-14)20-10-2-8-15/h3-6,13H,2,7-11H2,1H3.
What are the key properties of 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine?
1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine has a molecular weight of 333.84 g/mol, XLogP of 2.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloropropoxy)phenyl]sulfonyl-3-methoxypyrrolidine is sourced from PubChem (CID 103541193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).