(3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine

C21H25ClFNO3S — CID 164906359

IUPAC(3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
SMILESC[C@@H]1CN(CCc2cc(F)cc(Cl)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25ClFNO3S/c1-15-12-24(8-7-16-9-18(22)11-19(23)10-16)13-17(15)14-27-20-3-5-21(6-4-20)28(2,25)26/h3-6,9-11,15,17H,7-8,12-14H2,1-2H3/t15-,17+/m1/s1
InChIKeySIYXIGZEZBDGNW-WBVHZDCISA-N
MW425.95 g/mol
LogP4.07
Rot. Bonds7

About (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine

(3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine (PubChem CID 164906359) has the molecular formula C21H25ClFNO3S and a molecular weight of 425.95 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
PubChem CID164906359
Molecular FormulaC21H25ClFNO3S
Molecular Weight425.95 g/mol
Exact Mass425.12
IUPAC Name(3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine
SMILESC[C@@H]1CN(CCc2cc(F)cc(Cl)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C21H25ClFNO3S/c1-15-12-24(8-7-16-9-18(22)11-19(23)10-16)13-17(15)14-27-20-3-5-21(6-4-20)28(2,25)26/h3-6,9-11,15,17H,7-8,12-14H2,1-2H3/t15-,17+/m1/s1
InChIKeySIYXIGZEZBDGNW-WBVHZDCISA-N
XLogP4.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
The IUPAC name of (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine (CID 164906359) is (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine is C[C@@H]1CN(CCc2cc(F)cc(Cl)c2)C[C@H]1COc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
The InChIKey is SIYXIGZEZBDGNW-WBVHZDCISA-N. The full InChI is InChI=1S/C21H25ClFNO3S/c1-15-12-24(8-7-16-9-18(22)11-19(23)10-16)13-17(15)14-27-20-3-5-21(6-4-20)28(2,25)26/h3-6,9-11,15,17H,7-8,12-14H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine?
(3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine has a molecular weight of 425.95 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3-chloro-5-fluorophenyl)ethyl]-3-methyl-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 164906359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).