Skip to content

PPSUALWJBZBFTQ-UHFFFAOYSA-N

C14H27F2N3O2S — CID 58561921

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCCCS(=O)(=O)N1CCN(C2(CN)CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H27F2N3O2S/c1-2-11-22(20,21)19-9-7-18(8-10-19)13(12-17)3-5-14(15,16)6-4-13/h2-12,17H2,1H3
InChIKeyPPSUALWJBZBFTQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.25
Rot. Bonds5

About PPSUALWJBZBFTQ-UHFFFAOYSA-N

PPSUALWJBZBFTQ-UHFFFAOYSA-N (PubChem CID 58561921) has the molecular formula C14H27F2N3O2S and a molecular weight of 339.45 g/mol. Its IUPAC name is [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine.

Molecular Properties

Compound NamePPSUALWJBZBFTQ-UHFFFAOYSA-N
PubChem CID58561921
Molecular FormulaC14H27F2N3O2S
Molecular Weight339.45 g/mol
Exact Mass339.18
IUPAC Name[4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine
SMILESCCCS(=O)(=O)N1CCN(C2(CN)CCC(F)(F)CC2)CC1
InChIInChI=1S/C14H27F2N3O2S/c1-2-11-22(20,21)19-9-7-18(8-10-19)13(12-17)3-5-14(15,16)6-4-13/h2-12,17H2,1H3
InChIKeyPPSUALWJBZBFTQ-UHFFFAOYSA-N
XLogP1.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze PPSUALWJBZBFTQ-UHFFFAOYSA-N with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of PPSUALWJBZBFTQ-UHFFFAOYSA-N?
The IUPAC name of PPSUALWJBZBFTQ-UHFFFAOYSA-N (CID 58561921) is [4,4-difluoro-1-(4-propylsulfonylpiperazin-1-yl)cyclohexyl]methanamine.
What is the SMILES notation for PPSUALWJBZBFTQ-UHFFFAOYSA-N?
The canonical SMILES for PPSUALWJBZBFTQ-UHFFFAOYSA-N is CCCS(=O)(=O)N1CCN(C2(CN)CCC(F)(F)CC2)CC1.
What is the InChIKey of PPSUALWJBZBFTQ-UHFFFAOYSA-N?
The InChIKey is PPSUALWJBZBFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F2N3O2S/c1-2-11-22(20,21)19-9-7-18(8-10-19)13(12-17)3-5-14(15,16)6-4-13/h2-12,17H2,1H3.
What are the key properties of PPSUALWJBZBFTQ-UHFFFAOYSA-N?
PPSUALWJBZBFTQ-UHFFFAOYSA-N has a molecular weight of 339.45 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for PPSUALWJBZBFTQ-UHFFFAOYSA-N is sourced from PubChem (CID 58561921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.