1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine

C17H27N3O2S — CID 166652127

IUPAC1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine
SMILESCC1CCCN1Cc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H27N3O2S/c1-15-4-3-9-19(15)14-16-5-7-17(8-6-16)18-10-12-20(13-11-18)23(2,21)22/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyBFRGMGUPYRCARH-UHFFFAOYSA-N
MW337.49 g/mol
LogP1.75
Rot. Bonds4

About 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine

1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine (PubChem CID 166652127) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine
PubChem CID166652127
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine
SMILESCC1CCCN1Cc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H27N3O2S/c1-15-4-3-9-19(15)14-16-5-7-17(8-6-16)18-10-12-20(13-11-18)23(2,21)22/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyBFRGMGUPYRCARH-UHFFFAOYSA-N
XLogP1.75
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine (CID 166652127) is 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine is CC1CCCN1Cc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine?
The InChIKey is BFRGMGUPYRCARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-15-4-3-9-19(15)14-16-5-7-17(8-6-16)18-10-12-20(13-11-18)23(2,21)22/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine?
1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine has a molecular weight of 337.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 166652127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).