5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

C24H25FN2O3S — CID 25045268

IUPAC5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H25FN2O3S/c1-18-7-10-20(25)15-24(18)31(28,29)26-21-13-14-27(17-21)16-19-8-11-23(12-9-19)30-22-5-3-2-4-6-22/h2-12,15,21,26H,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyQMIAWYRBODTBCQ-OAQYLSRUSA-N
MW440.54 g/mol
LogP4.48
Rot. Bonds7

About 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide

5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 25045268) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID25045268
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C24H25FN2O3S/c1-18-7-10-20(25)15-24(18)31(28,29)26-21-13-14-27(17-21)16-19-8-11-23(12-9-19)30-22-5-3-2-4-6-22/h2-12,15,21,26H,13-14,16-17H2,1H3/t21-/m1/s1
InChIKeyQMIAWYRBODTBCQ-OAQYLSRUSA-N
XLogP4.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 25045268) is 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is QMIAWYRBODTBCQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c1-18-7-10-20(25)15-24(18)31(28,29)26-21-13-14-27(17-21)16-19-8-11-23(12-9-19)30-22-5-3-2-4-6-22/h2-12,15,21,26H,13-14,16-17H2,1H3/t21-/m1/s1.
What are the key properties of 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide?
5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-N-[(3R)-1-[(4-phenoxyphenyl)methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 25045268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).