5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine

C22H29FN2O2S — CID 22250453

IUPAC5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine
SMILESCCCCCNC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29FN2O2S/c1-3-4-5-16-24-22-15-14-21(18-8-10-19(23)11-9-18)25(22)28(26,27)20-12-6-17(2)7-13-20/h6-13,21-22,24H,3-5,14-16H2,1-2H3
InChIKeyVMJPPGMHGMVAOH-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.77
Rot. Bonds8

About 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine

5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine (PubChem CID 22250453) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine
PubChem CID22250453
Molecular FormulaC22H29FN2O2S
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine
SMILESCCCCCNC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29FN2O2S/c1-3-4-5-16-24-22-15-14-21(18-8-10-19(23)11-9-18)25(22)28(26,27)20-12-6-17(2)7-13-20/h6-13,21-22,24H,3-5,14-16H2,1-2H3
InChIKeyVMJPPGMHGMVAOH-UHFFFAOYSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine?
The IUPAC name of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine (CID 22250453) is 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine?
The canonical SMILES for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine is CCCCCNC1CCC(c2ccc(F)cc2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine?
The InChIKey is VMJPPGMHGMVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-3-4-5-16-24-22-15-14-21(18-8-10-19(23)11-9-18)25(22)28(26,27)20-12-6-17(2)7-13-20/h6-13,21-22,24H,3-5,14-16H2,1-2H3.
What are the key properties of 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine?
5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine has a molecular weight of 404.55 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-1-(4-methylphenyl)sulfonyl-N-pentylpyrrolidin-2-amine is sourced from PubChem (CID 22250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).