4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine

C17H27FN2O3S — CID 110602217

IUPAC4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C17H27FN2O3S/c1-14-11-19(12-15(2)20(14)9-4-10-23-3)24(21,22)13-16-5-7-17(18)8-6-16/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyNUXRRJYPUYHHKH-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.09
Rot. Bonds7

About 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine

4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine (PubChem CID 110602217) has the molecular formula C17H27FN2O3S and a molecular weight of 358.48 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
PubChem CID110602217
Molecular FormulaC17H27FN2O3S
Molecular Weight358.48 g/mol
Exact Mass358.17
IUPAC Name4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine
SMILESCOCCCN1C(C)CN(S(=O)(=O)Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C17H27FN2O3S/c1-14-11-19(12-15(2)20(14)9-4-10-23-3)24(21,22)13-16-5-7-17(18)8-6-16/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyNUXRRJYPUYHHKH-UHFFFAOYSA-N
XLogP2.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine (CID 110602217) is 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine is COCCCN1C(C)CN(S(=O)(=O)Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The InChIKey is NUXRRJYPUYHHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3S/c1-14-11-19(12-15(2)20(14)9-4-10-23-3)24(21,22)13-16-5-7-17(18)8-6-16/h5-8,14-15H,4,9-13H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine has a molecular weight of 358.48 g/mol, XLogP of 2.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfonyl]-1-(3-methoxypropyl)-2,6-dimethylpiperazine is sourced from PubChem (CID 110602217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).