(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

C21H26N2O2S — CID 24886607

IUPAC(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CC3)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-3-2-13-22(17)14-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(24,25)23-15-16-23/h4-11,17H,2-3,12-16H2,1H3/t17-/m1/s1
InChIKeyNRRFNKOLUDFTRI-QGZVFWFLSA-N
MW370.52 g/mol
LogP3.38
Rot. Bonds6

About (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine

(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (PubChem CID 24886607) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
PubChem CID24886607
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CC3)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-17-3-2-13-22(17)14-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(24,25)23-15-16-23/h4-11,17H,2-3,12-16H2,1H3/t17-/m1/s1
InChIKeyNRRFNKOLUDFTRI-QGZVFWFLSA-N
XLogP3.38
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 71130376
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480
N-benzyl-4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 24886136
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine (CID 24886607) is (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CC3)cc2)cc1.
What is the InChIKey of (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
The InChIKey is NRRFNKOLUDFTRI-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-17-3-2-13-22(17)14-12-18-4-6-19(7-5-18)20-8-10-21(11-9-20)26(24,25)23-15-16-23/h4-11,17H,2-3,12-16H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine?
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine has a molecular weight of 370.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine is sourced from PubChem (CID 24886607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).