(2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine

C18H20FNO4S2 — CID 97354985

IUPAC(2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO4S2/c1-14-12-15(19)9-10-18(14)26(23,24)20-11-5-6-16(20)13-25(21,22)17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13H2,1H3/t16-/m1/s1
InChIKeyLWIPXFPSMBMJFU-MRXNPFEDSA-N
MW397.49 g/mol
LogP2.76
Rot. Bonds5

About (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine

(2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine (PubChem CID 97354985) has the molecular formula C18H20FNO4S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
PubChem CID97354985
Molecular FormulaC18H20FNO4S2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC Name(2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20FNO4S2/c1-14-12-15(19)9-10-18(14)26(23,24)20-11-5-6-16(20)13-25(21,22)17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13H2,1H3/t16-/m1/s1
InChIKeyLWIPXFPSMBMJFU-MRXNPFEDSA-N
XLogP2.76
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine (CID 97354985) is (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine is Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
The InChIKey is LWIPXFPSMBMJFU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20FNO4S2/c1-14-12-15(19)9-10-18(14)26(23,24)20-11-5-6-16(20)13-25(21,22)17-7-3-2-4-8-17/h2-4,7-10,12,16H,5-6,11,13H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine?
(2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine has a molecular weight of 397.49 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonylmethyl)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 97354985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).