1-methylsulfonyl-4-(3-phenoxypropyl)piperazine

C14H22N2O3S — CID 47013296

IUPAC1-methylsulfonyl-4-(3-phenoxypropyl)piperazine
SMILESCS(=O)(=O)N1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C14H22N2O3S/c1-20(17,18)16-11-9-15(10-12-16)8-5-13-19-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyNWBKSJULDXFSAV-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.03
Rot. Bonds6

About 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine

1-methylsulfonyl-4-(3-phenoxypropyl)piperazine (PubChem CID 47013296) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine.

Molecular Properties

Compound Name1-methylsulfonyl-4-(3-phenoxypropyl)piperazine
PubChem CID47013296
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-methylsulfonyl-4-(3-phenoxypropyl)piperazine
SMILESCS(=O)(=O)N1CCN(CCCOc2ccccc2)CC1
InChIInChI=1S/C14H22N2O3S/c1-20(17,18)16-11-9-15(10-12-16)8-5-13-19-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
InChIKeyNWBKSJULDXFSAV-UHFFFAOYSA-N
XLogP1.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.03
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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Related Compounds

1-[(4-Methoxyphenyl)sulfonyl]-4-methylpiperazine
CID 676048
1-Ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
4-(3-Piperidin-1-ylpropoxy)benzenesulfonamide
CID 70685675
1-(4-Methylpiperazin-1-yl)-3-phenoxypropan-2-ol
CID 2913777
2-Phenoxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 740702
Piperazine, 1,4-bis(3-phenoxypropyl)-
CID 95749
4-(3-Phenoxypropyl)morpholine
CID 2057437
4-butoxy-N-methyl-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 56834972
4-(3-Morpholin-4-ylpropoxy)benzenesulfonamide
CID 60145491
4-(4-Piperidin-1-ylbutoxy)benzenesulfonamide
CID 60145493
N-methyl-2-(4-phenoxypiperidin-1-yl)ethanamine
CID 134130626
1-(4-Butoxyphenyl)sulfonylpiperidine
CID 2054877

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine?
The IUPAC name of 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine (CID 47013296) is 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine.
What is the SMILES notation for 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine?
The canonical SMILES for 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine is CS(=O)(=O)N1CCN(CCCOc2ccccc2)CC1.
What is the InChIKey of 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine?
The InChIKey is NWBKSJULDXFSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-20(17,18)16-11-9-15(10-12-16)8-5-13-19-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3.
What are the key properties of 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine?
1-methylsulfonyl-4-(3-phenoxypropyl)piperazine has a molecular weight of 298.41 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(3-phenoxypropyl)piperazine is sourced from PubChem (CID 47013296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).