4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

C24H25FN2O3S — CID 71456784

IUPAC4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3S/c25-20-10-12-22(13-11-20)31(28,29)26-21-14-15-27(18-21)16-17-30-24-9-5-4-8-23(24)19-6-2-1-3-7-19/h1-13,21,26H,14-18H2/t21-/m0/s1
InChIKeyGTWOHZJMQWACQH-NRFANRHFSA-N
MW440.54 g/mol
LogP3.92
Rot. Bonds8

About 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide

4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 71456784) has the molecular formula C24H25FN2O3S and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID71456784
Molecular FormulaC24H25FN2O3S
Molecular Weight440.54 g/mol
Exact Mass440.16
IUPAC Name4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3S/c25-20-10-12-22(13-11-20)31(28,29)26-21-14-15-27(18-21)16-17-30-24-9-5-4-8-23(24)19-6-2-1-3-7-19/h1-13,21,26H,14-18H2/t21-/m0/s1
InChIKeyGTWOHZJMQWACQH-NRFANRHFSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide (CID 71456784) is 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCN(CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is GTWOHZJMQWACQH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN2O3S/c25-20-10-12-22(13-11-20)31(28,29)26-21-14-15-27(18-21)16-17-30-24-9-5-4-8-23(24)19-6-2-1-3-7-19/h1-13,21,26H,14-18H2/t21-/m0/s1.
What are the key properties of 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide?
4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 440.54 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S)-1-[2-(2-phenylphenoxy)ethyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 71456784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).