3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine

C12H16ClNO3S — CID 117468030

IUPAC3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine
SMILESCOc1c(Cl)cc(C2CCNC2)cc1S(C)(=O)=O
InChIInChI=1S/C12H16ClNO3S/c1-17-12-10(13)5-9(8-3-4-14-7-8)6-11(12)18(2,15)16/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyLAHBKJBMWUDAFB-UHFFFAOYSA-N
MW289.78 g/mol
LogP1.83
Rot. Bonds3

About 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine

3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine (PubChem CID 117468030) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine
PubChem CID117468030
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC Name3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine
SMILESCOc1c(Cl)cc(C2CCNC2)cc1S(C)(=O)=O
InChIInChI=1S/C12H16ClNO3S/c1-17-12-10(13)5-9(8-3-4-14-7-8)6-11(12)18(2,15)16/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyLAHBKJBMWUDAFB-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxy-3-methylsulfonylphenyl)pyrrolidine
CID 117391565
3-(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)pyrrolidine
CID 117476790
3-(3-chloro-4-cyclopropyl-5-methoxyphenyl)pyrrolidine
CID 117382800
3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine;hydrochloride
CID 169498562
3-(3-chloro-5-methoxy-4-propan-2-ylphenyl)pyrrolidine
CID 117387946
3-(6-chloro-3-methoxy-2,4-dimethylphenyl)pyrrolidine
CID 117352217
3-(5-bromo-3-chloro-2-methoxyphenyl)pyrrolidine
CID 117469664
3-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)pyrrolidine
CID 84704148
3-(3-fluoro-2-methoxy-4-methylsulfonylphenyl)piperidine
CID 117463652
3-[3-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]pyrrolidine
CID 117430881
3-(5-chloro-3-methoxy-2,4-dimethylphenyl)piperidine
CID 117387979
3-(5-chloro-2,3-dimethoxy-4-methylphenyl)piperidine
CID 117427657

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine?
The IUPAC name of 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine (CID 117468030) is 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine.
What is the SMILES notation for 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine?
The canonical SMILES for 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine is COc1c(Cl)cc(C2CCNC2)cc1S(C)(=O)=O.
What is the InChIKey of 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine?
The InChIKey is LAHBKJBMWUDAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-17-12-10(13)5-9(8-3-4-14-7-8)6-11(12)18(2,15)16/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine?
3-(3-chloro-4-methoxy-5-methylsulfonylphenyl)pyrrolidine has a molecular weight of 289.78 g/mol, XLogP of 1.83, 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-methoxy-5-methylsulfonylphenyl)pyrrolidine is sourced from PubChem (CID 117468030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).