N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide

C24H26FN3O2S — CID 11568363

IUPACN-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIInChI=1S/C24H26FN3O2S/c1-17(2)31(29,30)27-23-16-28(21-6-4-3-5-7-21)15-22(23)19-10-8-18(9-11-19)20-12-13-24(25)26-14-20/h3-14,17,22-23,27H,15-16H2,1-2H3/t22-,23+/m1/s1
InChIKeyDBNPNZACFGWSMI-PKTZIBPZSA-N
MW439.56 g/mol
LogP4.19
Rot. Bonds6

About N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide

N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide (PubChem CID 11568363) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
PubChem CID11568363
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC NameN-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1
InChIInChI=1S/C24H26FN3O2S/c1-17(2)31(29,30)27-23-16-28(21-6-4-3-5-7-21)15-22(23)19-10-8-18(9-11-19)20-12-13-24(25)26-14-20/h3-14,17,22-23,27H,15-16H2,1-2H3/t22-,23+/m1/s1
InChIKeyDBNPNZACFGWSMI-PKTZIBPZSA-N
XLogP4.19
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The IUPAC name of N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide (CID 11568363) is N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide.
What is the SMILES notation for N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The canonical SMILES for N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide is CC(C)S(=O)(=O)N[C@H]1CN(c2ccccc2)C[C@@H]1c1ccc(-c2ccc(F)nc2)cc1.
What is the InChIKey of N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
The InChIKey is DBNPNZACFGWSMI-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-17(2)31(29,30)27-23-16-28(21-6-4-3-5-7-21)15-22(23)19-10-8-18(9-11-19)20-12-13-24(25)26-14-20/h3-14,17,22-23,27H,15-16H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide?
N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide has a molecular weight of 439.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-[4-(6-fluoro-3-pyridinyl)phenyl]-1-phenylpyrrolidin-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 11568363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).