(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine

C15H22BrNO4S2 — CID 57299458

IUPAC(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine
SMILESCCC[C@@H]1CN(S(C)(=O)=O)CC1S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H22BrNO4S2/c1-3-4-13-10-17(22(2,18)19)11-15(13)23(20,21)14-7-5-12(9-16)6-8-14/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15?/m1/s1
InChIKeySLAJKLQQDJGPMC-AFYYWNPRSA-N
MW424.38 g/mol
LogP2.42
Rot. Bonds6

About (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine

(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine (PubChem CID 57299458) has the molecular formula C15H22BrNO4S2 and a molecular weight of 424.38 g/mol. Its IUPAC name is (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine.

Molecular Properties

Compound Name(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine
PubChem CID57299458
Molecular FormulaC15H22BrNO4S2
Molecular Weight424.38 g/mol
Exact Mass423.02
IUPAC Name(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine
SMILESCCC[C@@H]1CN(S(C)(=O)=O)CC1S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C15H22BrNO4S2/c1-3-4-13-10-17(22(2,18)19)11-15(13)23(20,21)14-7-5-12(9-16)6-8-14/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15?/m1/s1
InChIKeySLAJKLQQDJGPMC-AFYYWNPRSA-N
XLogP2.42
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine?
The IUPAC name of (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine (CID 57299458) is (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine.
What is the SMILES notation for (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine?
The canonical SMILES for (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine is CCC[C@@H]1CN(S(C)(=O)=O)CC1S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine?
The InChIKey is SLAJKLQQDJGPMC-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H22BrNO4S2/c1-3-4-13-10-17(22(2,18)19)11-15(13)23(20,21)14-7-5-12(9-16)6-8-14/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-,15?/m1/s1.
What are the key properties of (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine?
(4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine has a molecular weight of 424.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[4-(bromomethyl)phenyl]sulfonyl-1-methylsulfonyl-4-propylpyrrolidine is sourced from PubChem (CID 57299458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).