1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine

C27H46N4O4S2 — CID 46205308

IUPAC1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2CCCCS(=O)(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H46N4O4S2/c1-22-20-23(2)27(24(3)21-22)37(34,35)31-12-7-9-26(31)8-5-6-19-36(32,33)30-17-15-29(16-18-30)25-10-13-28(4)14-11-25/h20-21,25-26H,5-19H2,1-4H3
InChIKeyXXCDNGRPBXIEGL-UHFFFAOYSA-N
MW554.82 g/mol
LogP2.98
Rot. Bonds9

About 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine

1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine (PubChem CID 46205308) has the molecular formula C27H46N4O4S2 and a molecular weight of 554.82 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
PubChem CID46205308
Molecular FormulaC27H46N4O4S2
Molecular Weight554.82 g/mol
Exact Mass554.30
IUPAC Name1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine
SMILESCc1cc(C)c(S(=O)(=O)N2CCCC2CCCCS(=O)(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1
InChIInChI=1S/C27H46N4O4S2/c1-22-20-23(2)27(24(3)21-22)37(34,35)31-12-7-9-26(31)8-5-6-19-36(32,33)30-17-15-29(16-18-30)25-10-13-28(4)14-11-25/h20-21,25-26H,5-19H2,1-4H3
InChIKeyXXCDNGRPBXIEGL-UHFFFAOYSA-N
XLogP2.98
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.82
LogP ≤ 52.98
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-[3-[(2R)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]-4-(1-methylpiperidin-4-yl)piperazine
CID 59367777
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-(1-methylpiperidin-4-yl)-4-[4-(1-naphthalen-1-ylsulfonylpyrrolidin-2-yl)butylsulfonyl]piperazine;dihydrochloride
CID 66754332
1-(1-methylpiperidin-4-yl)-4-[3-[(2R)-1-naphthalen-1-ylsulfonylpyrrolidin-2-yl]propylsulfonyl]piperazine
CID 46204662
2-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl 4-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
CID 90757740
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991169
3-[1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 107327086
N-methyl-N-(1-methylpiperidin-4-yl)-2-[[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]acetamide
CID 78019142
(1S,5R)-8-[1-[3-[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]propylsulfonyl]azetidin-3-yl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
CID 68602953
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 46207218
[(2S)-1-(4-fluoro-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107328232

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine (CID 46205308) is 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine is Cc1cc(C)c(S(=O)(=O)N2CCCC2CCCCS(=O)(=O)N2CCN(C3CCN(C)CC3)CC2)c(C)c1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine?
The InChIKey is XXCDNGRPBXIEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N4O4S2/c1-22-20-23(2)27(24(3)21-22)37(34,35)31-12-7-9-26(31)8-5-6-19-36(32,33)30-17-15-29(16-18-30)25-10-13-28(4)14-11-25/h20-21,25-26H,5-19H2,1-4H3.
What are the key properties of 1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine?
1-(1-methylpiperidin-4-yl)-4-[4-[1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine has a molecular weight of 554.82 g/mol, XLogP of 2.98, 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-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]butylsulfonyl]piperazine is sourced from PubChem (CID 46205308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).