(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine

C24H31NO3S — CID 24897022

IUPAC(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)cc1
InChIInChI=1S/C24H31NO3S/c1-19-3-2-15-25(19)16-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)29(26,27)24-13-17-28-18-14-24/h4-11,19,24H,2-3,12-18H2,1H3/t19-/m1/s1
InChIKeyWCNRAHOGLBRERU-LJQANCHMSA-N
MW413.58 g/mol
LogP4.33
Rot. Bonds6

About (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine

(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine (PubChem CID 24897022) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
PubChem CID24897022
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)cc1
InChIInChI=1S/C24H31NO3S/c1-19-3-2-15-25(19)16-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)29(26,27)24-13-17-28-18-14-24/h4-11,19,24H,2-3,12-18H2,1H3/t19-/m1/s1
InChIKeyWCNRAHOGLBRERU-LJQANCHMSA-N
XLogP4.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
The IUPAC name of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine (CID 24897022) is (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine.
What is the SMILES notation for (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
The canonical SMILES for (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)C3CCOCC3)cc2)cc1.
What is the InChIKey of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
The InChIKey is WCNRAHOGLBRERU-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-19-3-2-15-25(19)16-12-20-4-6-21(7-5-20)22-8-10-23(11-9-22)29(26,27)24-13-17-28-18-14-24/h4-11,19,24H,2-3,12-18H2,1H3/t19-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine?
(2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine has a molecular weight of 413.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[2-[4-[4-(oxan-4-ylsulfonyl)phenyl]phenyl]ethyl]pyrrolidine is sourced from PubChem (CID 24897022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).