1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride

C28H44Cl2N4O4S2 — CID 66754332

IUPAC1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
SMILESCN1CCC(N2CCN(S(=O)(=O)CCCCC3CCCN3S(=O)(=O)c3cccc4ccccc34)CC2)CC1.Cl.Cl
InChIInChI=1S/C28H42N4O4S2.2ClH/c1-29-17-14-25(15-18-29)30-19-21-31(22-20-30)37(33,34)23-5-4-10-26-11-7-16-32(26)38(35,36)28-13-6-9-24-8-2-3-12-27(24)28;;/h2-3,6,8-9,12-13,25-26H,4-5,7,10-11,14-23H2,1H3;2*1H
InChIKeyPNKPPSAODXGZNF-UHFFFAOYSA-N
MW635.72 g/mol
LogP4.05
Rot. Bonds9

About 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride

1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride (PubChem CID 66754332) has the molecular formula C28H44Cl2N4O4S2 and a molecular weight of 635.72 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
PubChem CID66754332
Molecular FormulaC28H44Cl2N4O4S2
Molecular Weight635.72 g/mol
Exact Mass634.22
IUPAC Name1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
SMILESCN1CCC(N2CCN(S(=O)(=O)CCCCC3CCCN3S(=O)(=O)c3cccc4ccccc34)CC2)CC1.Cl.Cl
InChIInChI=1S/C28H42N4O4S2.2ClH/c1-29-17-14-25(15-18-29)30-19-21-31(22-20-30)37(33,34)23-5-4-10-26-11-7-16-32(26)38(35,36)28-13-6-9-24-8-2-3-12-27(24)28;;/h2-3,6,8-9,12-13,25-26H,4-5,7,10-11,14-23H2,1H3;2*1H
InChIKeyPNKPPSAODXGZNF-UHFFFAOYSA-N
XLogP4.05
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
CID 46204662
1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
CID 46205308
1-[3-[(2R)-1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 46204353
1-[3-[1-(2-chloro-6-methylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 66754918
1-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777
4-methyl-1-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)piperidine
CID 118314265
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 24945731
2-[(1-naphthalen-1-ylsulfonylpiperidin-2-yl)methoxy]-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142700020
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
3-[3-[1-(4-methylnaphthalen-1-yl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
CID 66754387
1-[3-(1-naphthalen-2-ylsulfonylpyrrolidin-2-yl)propylsulfonyl]-4-pyridin-4-ylpiperazine
CID 68603377
2-(3-bromopropyl)-1-(2-methylphenyl)sulfonylpyrrolidine
CID 80675411

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride (CID 66754332) is 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride is CN1CCC(N2CCN(S(=O)(=O)CCCCC3CCCN3S(=O)(=O)c3cccc4ccccc34)CC2)CC1.Cl.Cl.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride?
The InChIKey is PNKPPSAODXGZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O4S2.2ClH/c1-29-17-14-25(15-18-29)30-19-21-31(22-20-30)37(33,34)23-5-4-10-26-11-7-16-32(26)38(35,36)28-13-6-9-24-8-2-3-12-27(24)28;;/h2-3,6,8-9,12-13,25-26H,4-5,7,10-11,14-23H2,1H3;2*1H.
What are the key properties of 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride?
1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride has a molecular weight of 635.72 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride is sourced from PubChem (CID 66754332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).