3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine

C13H16ClNO3S — CID 117485911

IUPAC3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(C2CCNC2)cc1Cl)C1COC1
InChIInChI=1S/C13H16ClNO3S/c14-12-5-9(10-3-4-15-6-10)1-2-13(12)19(16,17)11-7-18-8-11/h1-2,5,10-11,15H,3-4,6-8H2
InChIKeyRRZBIJHGQLZTCK-UHFFFAOYSA-N
MW301.79 g/mol
LogP1.59
Rot. Bonds3

About 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine

3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine (PubChem CID 117485911) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine
PubChem CID117485911
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine
SMILESO=S(=O)(c1ccc(C2CCNC2)cc1Cl)C1COC1
InChIInChI=1S/C13H16ClNO3S/c14-12-5-9(10-3-4-15-6-10)1-2-13(12)19(16,17)11-7-18-8-11/h1-2,5,10-11,15H,3-4,6-8H2
InChIKeyRRZBIJHGQLZTCK-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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(3S)-3-(4-chloro-3-iodophenyl)pyrrolidine
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4-(2-chloro-4-fluorophenyl)sulfonylpiperidine
CID 170075092
(3S)-3-(2-chlorophenyl)sulfonylpyrrolidine
CID 67495805
3-(4-chloro-3-methylphenyl)pyrrolidine;hydrochloride
CID 169498285
2-chloro-4-cyclopropylbenzenesulfonyl chloride
CID 46186536
4-[(2-chloro-4-pyrrolidin-3-ylphenyl)methyl]morpholine
CID 117450927
2-amino-1-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]ethanone
CID 117468002
3-[3-chloro-4-(oxolan-3-yl)phenyl]piperidine
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3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine
CID 117468030

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine?
The IUPAC name of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine (CID 117485911) is 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine.
What is the SMILES notation for 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine?
The canonical SMILES for 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine is O=S(=O)(c1ccc(C2CCNC2)cc1Cl)C1COC1.
What is the InChIKey of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine?
The InChIKey is RRZBIJHGQLZTCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c14-12-5-9(10-3-4-15-6-10)1-2-13(12)19(16,17)11-7-18-8-11/h1-2,5,10-11,15H,3-4,6-8H2.
What are the key properties of 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine?
3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine has a molecular weight of 301.79 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]pyrrolidine is sourced from PubChem (CID 117485911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).