[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C20H24N2O7S2 — CID 2366265

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C20H24N2O7S2/c1-27-16-6-5-15(12-17(16)28-2)21-18(23)13-29-20(24)14-7-9-22(10-8-14)31(25,26)19-4-3-11-30-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,21,23)
InChIKeyOJZGXXQRSYCCJA-UHFFFAOYSA-N
MW468.55 g/mol
LogP2.35
Rot. Bonds8

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2366265) has the molecular formula C20H24N2O7S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2366265
Molecular FormulaC20H24N2O7S2
Molecular Weight468.55 g/mol
Exact Mass468.10
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C20H24N2O7S2/c1-27-16-6-5-15(12-17(16)28-2)21-18(23)13-29-20(24)14-7-9-22(10-8-14)31(25,26)19-4-3-11-30-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,21,23)
InChIKeyOJZGXXQRSYCCJA-UHFFFAOYSA-N
XLogP2.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2H-Thieno[3,2-e]-1,2-thiazine-6-sulfonamide 1,1-dioxide 29
CID 23645564
N-1,3-benzodioxol-5-yl-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
CID 1535321
N-2,3-dihydro-1,4-benzodioxin-6-yl-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
CID 3245817
N-(3,4-Dimethoxyphenyl)-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
CID 4094700
N-(4-ethoxyphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810603
N-(3,4-dimethoxyphenyl)-4-{[(thien-2-ylsulfonyl)amino]methyl}cyclohexanecarboxamide
CID 15989583
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2128668
[2-(4-Methoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2369535
1-[2-[4-[Methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetyl]piperidine-4-carboxamide
CID 2373159
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 2432020
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 2434102
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 2440523

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2366265) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is COc1ccc(NC(=O)COC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is OJZGXXQRSYCCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7S2/c1-27-16-6-5-15(12-17(16)28-2)21-18(23)13-29-20(24)14-7-9-22(10-8-14)31(25,26)19-4-3-11-30-19/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,21,23).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2366265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).