[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate

C20H22N2O7S2 — CID 2434102

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O7S2/c23-18(21-14-4-6-16-17(10-14)29-13-28-16)12-27-19(24)11-15-5-7-20(30-15)31(25,26)22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-13H2,(H,21,23)
InChIKeyNNYYTGWRPGMYKV-UHFFFAOYSA-N
MW466.54 g/mol
LogP2.38
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate (PubChem CID 2434102) has the molecular formula C20H22N2O7S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
PubChem CID2434102
Molecular FormulaC20H22N2O7S2
Molecular Weight466.54 g/mol
Exact Mass466.09
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H22N2O7S2/c23-18(21-14-4-6-16-17(10-14)29-13-28-16)12-27-19(24)11-15-5-7-20(30-15)31(25,26)22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-13H2,(H,21,23)
InChIKeyNNYYTGWRPGMYKV-UHFFFAOYSA-N
XLogP2.38
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-1,3-benzodioxol-5-yl-1-(thien-2-ylsulfonyl)piperidine-4-carboxamide
CID 1535321
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 2432020
N-1,3-benzodioxol-5-yl-1-(thien-2-ylsulfonyl)piperidine-3-carboxamide
CID 3238168
[2-(4-Ethoxyanilino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 4118926
N-(3,4-dipropoxyphenyl)-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetamide
CID 24980787
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2366265
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 3652797
N-(1,3-benzodioxol-5-yl)-2-[methyl(thiophen-2-ylsulfonyl)amino]acetamide
CID 2479750
[2-(2-Methoxyanilino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 2368235
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
CID 5213115
2-[(3,4-Dimethoxyphenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 23939527
[2-(3-Methoxyanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2434400

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate (CID 2434102) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate is O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)s1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is NNYYTGWRPGMYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S2/c23-18(21-14-4-6-16-17(10-14)29-13-28-16)12-27-19(24)11-15-5-7-20(30-15)31(25,26)22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-13H2,(H,21,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 466.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 2434102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).