(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

C24H31NO5S2 — CID 42985326

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCCCC(=O)c3cccs3)CC2)c1C
InChIInChI=1S/C24H31NO5S2/c1-16-15-17(2)19(4)23(18(16)3)32(28,29)25-11-9-20(10-12-25)24(27)30-13-5-7-21(26)22-8-6-14-31-22/h6,8,14-15,20H,5,7,9-13H2,1-4H3
InChIKeyRVNCSKMPQGDCGG-UHFFFAOYSA-N
MW477.65 g/mol
LogP4.59
Rot. Bonds8

About (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate

(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 42985326) has the molecular formula C24H31NO5S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID42985326
Molecular FormulaC24H31NO5S2
Molecular Weight477.65 g/mol
Exact Mass477.16
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCCCC(=O)c3cccs3)CC2)c1C
InChIInChI=1S/C24H31NO5S2/c1-16-15-17(2)19(4)23(18(16)3)32(28,29)25-11-9-20(10-12-25)24(27)30-13-5-7-21(26)22-8-6-14-31-22/h6,8,14-15,20H,5,7,9-13H2,1-4H3
InChIKeyRVNCSKMPQGDCGG-UHFFFAOYSA-N
XLogP4.59
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 54.59
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

(3-methoxyphenyl)methyl 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27026066
(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835485
1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 6462654
(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
CID 7700197
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16592262
[2-(2-ethylanilino)-2-oxoethyl] 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 42977540
N-(3-aminopropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 119405340
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 41150714
2-(4-methylphenoxy)ethyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 7843741
(2-methyl-1,3-thiazol-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 8854188
ethyl 1-(2,4,5-trimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 39116367
N-(3-ethoxypropyl)-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27680479

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate (CID 42985326) is (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(C(=O)OCCCC(=O)c3cccs3)CC2)c1C.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is RVNCSKMPQGDCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S2/c1-16-15-17(2)19(4)23(18(16)3)32(28,29)25-11-9-20(10-12-25)24(27)30-13-5-7-21(26)22-8-6-14-31-22/h6,8,14-15,20H,5,7,9-13H2,1-4H3.
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate?
(4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42985326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).