[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid

C24H32N2O6S2 — CID 174927251

IUPAC[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid
SMILESCc1ccc(C)c(OCCCC(=O)NC2CCN(S(=O)(=O)c3ccc(CS(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H32N2O6S2/c1-18-5-6-19(2)23(16-18)32-15-3-4-24(27)25-21-11-13-26(14-12-21)34(30,31)22-9-7-20(8-10-22)17-33(28)29/h5-10,16,21H,3-4,11-15,17H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyPBKNQKXNGNOJAM-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.15
Rot. Bonds10

About [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid

[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid (PubChem CID 174927251) has the molecular formula C24H32N2O6S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid
PubChem CID174927251
Molecular FormulaC24H32N2O6S2
Molecular Weight508.66 g/mol
Exact Mass508.17
IUPAC Name[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid
SMILESCc1ccc(C)c(OCCCC(=O)NC2CCN(S(=O)(=O)c3ccc(CS(=O)O)cc3)CC2)c1
InChIInChI=1S/C24H32N2O6S2/c1-18-5-6-19(2)23(16-18)32-15-3-4-24(27)25-21-11-13-26(14-12-21)34(30,31)22-9-7-20(8-10-22)17-33(28)29/h5-10,16,21H,3-4,11-15,17H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyPBKNQKXNGNOJAM-UHFFFAOYSA-N
XLogP3.15
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119699481
2-(2,4-dimethylphenoxy)-N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559998
N-[1-(benzenesulfonyl)piperidin-4-yl]-2-(2,4-dimethylphenoxy)acetamide
CID 108560006
3-(3-chloro-4-methylphenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propanamide
CID 24611977
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[1-[4-(2H-tetrazol-5-yl)phenyl]sulfonylpiperidin-4-yl]pentanamide
CID 142457488
2-(2,4-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559999
4-(2,5-dimethylphenoxy)-N-[1-[(3E)-hexa-1,3,5-trien-3-yl]sulfanylpiperidin-4-yl]butanamide
CID 142458003
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-propylphenoxy)acetamide
CID 108560906
N-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-3-phenoxypropanamide
CID 108561671
2-(4-chloro-3,5-dimethylphenoxy)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108560767
3-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 42030306
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108560467

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid?
The IUPAC name of [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid (CID 174927251) is [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid.
What is the SMILES notation for [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid?
The canonical SMILES for [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid is Cc1ccc(C)c(OCCCC(=O)NC2CCN(S(=O)(=O)c3ccc(CS(=O)O)cc3)CC2)c1.
What is the InChIKey of [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid?
The InChIKey is PBKNQKXNGNOJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6S2/c1-18-5-6-19(2)23(16-18)32-15-3-4-24(27)25-21-11-13-26(14-12-21)34(30,31)22-9-7-20(8-10-22)17-33(28)29/h5-10,16,21H,3-4,11-15,17H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid?
[4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid has a molecular weight of 508.66 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2,5-dimethylphenoxy)butanoylamino]piperidin-1-yl]sulfonylphenyl]methanesulfinic acid is sourced from PubChem (CID 174927251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).