1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium

C22H30N3O2S+ — CID 7325650

IUPAC1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium
SMILESO=S(=O)(Cc1ccccc1)N1CCC([NH+]2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H29N3O2S/c26-28(27,19-20-7-3-1-4-8-20)25-13-11-22(12-14-25)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h1-10,22H,11-19H2/p+1
InChIKeyKVQMWSXFCLILRY-UHFFFAOYSA-O
MW400.57 g/mol
LogP1.39
Rot. Bonds5

About 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium

1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium (PubChem CID 7325650) has the molecular formula C22H30N3O2S+ and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium
PubChem CID7325650
Molecular FormulaC22H30N3O2S+
Molecular Weight400.57 g/mol
Exact Mass400.21
IUPAC Name1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium
SMILESO=S(=O)(Cc1ccccc1)N1CCC([NH+]2CCN(c3ccccc3)CC2)CC1
InChIInChI=1S/C22H29N3O2S/c26-28(27,19-20-7-3-1-4-8-20)25-13-11-22(12-14-25)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h1-10,22H,11-19H2/p+1
InChIKeyKVQMWSXFCLILRY-UHFFFAOYSA-O
XLogP1.39
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(1-benzylsulfonylpiperidin-4-yl)methanamine
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CID 78980334
1-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]pyrrolidine
CID 168512260
1-benzylsulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 28636356
1-benzylsulfonyl-4-(2-bromoethoxy)piperidine
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4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
1-[1-[(3-fluorophenyl)methyl]piperidin-1-ium-4-yl]-4-phenylpiperazin-1-ium
CID 7403675
4-benzylsulfonyl-2-methyl-1-phenylpiperazine
CID 110658074
1-benzylsulfonyl-3-methylpiperidin-4-ol
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2-(1-benzylsulfonylpiperidin-4-yl)-N-hydroxyacetamide
CID 54583088

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium?
The IUPAC name of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium (CID 7325650) is 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium is O=S(=O)(Cc1ccccc1)N1CCC([NH+]2CCN(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium?
The InChIKey is KVQMWSXFCLILRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O2S/c26-28(27,19-20-7-3-1-4-8-20)25-13-11-22(12-14-25)24-17-15-23(16-18-24)21-9-5-2-6-10-21/h1-10,22H,11-19H2/p+1.
What are the key properties of 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium?
1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium has a molecular weight of 400.57 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylsulfonylpiperidin-4-yl)-4-phenylpiperazin-1-ium is sourced from PubChem (CID 7325650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).