[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate

C21H27NO5S2 — CID 57230853

IUPAC[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)CCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C21H27NO5S2/c1-18-6-10-21(11-7-18)29(25,26)27-19-8-12-20(13-9-19)28(23,24)17-5-16-22-14-3-2-4-15-22/h6-13H,2-5,14-17H2,1H3
InChIKeyOQMIIVKRBVSMDS-UHFFFAOYSA-N
MW437.58 g/mol
LogP3.41
Rot. Bonds8

About [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate

[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 57230853) has the molecular formula C21H27NO5S2 and a molecular weight of 437.58 g/mol. Its IUPAC name is [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
PubChem CID57230853
Molecular FormulaC21H27NO5S2
Molecular Weight437.58 g/mol
Exact Mass437.13
IUPAC Name[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)CCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C21H27NO5S2/c1-18-6-10-21(11-7-18)29(25,26)27-19-8-12-20(13-9-19)28(23,24)17-5-16-22-14-3-2-4-15-22/h6-13H,2-5,14-17H2,1H3
InChIKeyOQMIIVKRBVSMDS-UHFFFAOYSA-N
XLogP3.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
CID 61494199
1-[2-(4-methylsulfonylphenyl)sulfonylethyl]piperidine
CID 154455916
(4-butylphenyl) 4-methylbenzenesulfonate
CID 122468258
[4-[[N-(cyclohexanecarbonyl)-4-(2-pyrrolidin-1-ylethoxy)anilino]methyl]phenyl] 4-methylbenzenesulfonate
CID 86592782
2-methyl-4-(4-piperidin-1-ylbutylsulfonyl)phenol
CID 14449560
(4-methylsulfonylphenyl) 4-methylbenzenesulfonate
CID 20811037
sodium;hydride;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 173121186
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606
1-[[1-[3-(benzenesulfonyl)propyl]piperidin-4-yl]methyl]azepane
CID 55922029
N-ethylidenehydroxylamine;4-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 158855514

Frequently Asked Questions

What is the IUPAC name of [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate (CID 57230853) is [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(S(=O)(=O)CCCN3CCCCC3)cc2)cc1.
What is the InChIKey of [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is OQMIIVKRBVSMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5S2/c1-18-6-10-21(11-7-18)29(25,26)27-19-8-12-20(13-9-19)28(23,24)17-5-16-22-14-3-2-4-15-22/h6-13H,2-5,14-17H2,1H3.
What are the key properties of [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate?
[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 437.58 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57230853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).