(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine

C15H22FNO2S — CID 102293594

IUPAC(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(C)(C)F)[C@@H](C)C2)cc1
InChIInChI=1S/C15H22FNO2S/c1-11-5-7-13(8-6-11)20(18,19)17-9-12(2)14(10-17)15(3,4)16/h5-8,12,14H,9-10H2,1-4H3/t12-,14+/m0/s1
InChIKeyALACNXHZBWJLQD-GXTWGEPZSA-N
MW299.41 g/mol
LogP3.00
Rot. Bonds3

About (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine

(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 102293594) has the molecular formula C15H22FNO2S and a molecular weight of 299.41 g/mol. Its IUPAC name is (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID102293594
Molecular FormulaC15H22FNO2S
Molecular Weight299.41 g/mol
Exact Mass299.14
IUPAC Name(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](C(C)(C)F)[C@@H](C)C2)cc1
InChIInChI=1S/C15H22FNO2S/c1-11-5-7-13(8-6-11)20(18,19)17-9-12(2)14(10-17)15(3,4)16/h5-8,12,14H,9-10H2,1-4H3/t12-,14+/m0/s1
InChIKeyALACNXHZBWJLQD-GXTWGEPZSA-N
XLogP3.00
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 102293594) is (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2C[C@@H](C(C)(C)F)[C@@H](C)C2)cc1.
What is the InChIKey of (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is ALACNXHZBWJLQD-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22FNO2S/c1-11-5-7-13(8-6-11)20(18,19)17-9-12(2)14(10-17)15(3,4)16/h5-8,12,14H,9-10H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
(3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 299.41 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(2-fluoropropan-2-yl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 102293594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).