1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine

C27H29F2NO2S — CID 15093878

IUPAC1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine
SMILESO=S(=O)(CCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2
InChIKeyYNBVFYLJEABHGQ-UHFFFAOYSA-N
MW469.60 g/mol
LogP5.67
Rot. Bonds8

About 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine

1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine (PubChem CID 15093878) has the molecular formula C27H29F2NO2S and a molecular weight of 469.60 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine
PubChem CID15093878
Molecular FormulaC27H29F2NO2S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Name1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine
SMILESO=S(=O)(CCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2
InChIKeyYNBVFYLJEABHGQ-UHFFFAOYSA-N
XLogP5.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.60
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine (CID 15093878) is 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine is O=S(=O)(CCCN1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine?
The InChIKey is YNBVFYLJEABHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2NO2S/c28-24-11-7-21(8-12-24)27(22-9-13-25(29)14-10-22)23-15-18-30(19-16-23)17-4-20-33(31,32)26-5-2-1-3-6-26/h1-3,5-14,23,27H,4,15-20H2.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine?
1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine has a molecular weight of 469.60 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-4-[bis(4-fluorophenyl)methyl]piperidine is sourced from PubChem (CID 15093878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).