[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

C19H20N2O8S2 — CID 2432020

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O8S2/c22-17(20-13-1-3-15-16(9-13)29-12-28-15)11-27-18(23)10-14-2-4-19(30-14)31(24,25)21-5-7-26-8-6-21/h1-4,9H,5-8,10-12H2,(H,20,22)
InChIKeyXFEZRQQBQVBVEF-UHFFFAOYSA-N
MW468.51 g/mol
LogP1.22
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (PubChem CID 2432020) has the molecular formula C19H20N2O8S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
PubChem CID2432020
Molecular FormulaC19H20N2O8S2
Molecular Weight468.51 g/mol
Exact Mass468.07
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
SMILESO=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N2O8S2/c22-17(20-13-1-3-15-16(9-13)29-12-28-15)11-27-18(23)10-14-2-4-19(30-14)31(24,25)21-5-7-26-8-6-21/h1-4,9H,5-8,10-12H2,(H,20,22)
InChIKeyXFEZRQQBQVBVEF-UHFFFAOYSA-N
XLogP1.22
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 2434102
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-(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
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2490436

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate (CID 2432020) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
The InChIKey is XFEZRQQBQVBVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O8S2/c22-17(20-13-1-3-15-16(9-13)29-12-28-15)11-27-18(23)10-14-2-4-19(30-14)31(24,25)21-5-7-26-8-6-21/h1-4,9H,5-8,10-12H2,(H,20,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate has a molecular weight of 468.51 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate is sourced from PubChem (CID 2432020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).