[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

C20H21N3O8S — CID 5213115

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21N3O8S/c1-13(24)21-14-3-6-16(7-4-14)32(27,28)23(2)10-20(26)29-11-19(25)22-15-5-8-17-18(9-15)31-12-30-17/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyZLSOOCASCIDCAH-UHFFFAOYSA-N
MW463.47 g/mol
LogP1.18
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (PubChem CID 5213115) has the molecular formula C20H21N3O8S and a molecular weight of 463.47 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
PubChem CID5213115
Molecular FormulaC20H21N3O8S
Molecular Weight463.47 g/mol
Exact Mass463.10
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H21N3O8S/c1-13(24)21-14-3-6-16(7-4-14)32(27,28)23(2)10-20(26)29-11-19(25)22-15-5-8-17-18(9-15)31-12-30-17/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyZLSOOCASCIDCAH-UHFFFAOYSA-N
XLogP1.18
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(1,3-benzodioxol-5-ylcarbamoyl)amino]-N-ethylbenzenesulfonamide
CID 2206548
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 16247877
1-(1,3-Benzodioxol-5-yl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 17298730
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 2279484
N-Benzo[1,3]dioxol-5-yl-2-(methanesulfonyl-phenyl-amino)-acetamide
CID 645332
N-(1,3-benzodioxol-5-yl)-1-[4-(4-morpholinylsulfonyl)phenyl]-4-piperidinecarboxamide
CID 649505
N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 986751
2-[Benzenesulfonyl-(3-methoxy-phenyl)-amino]-N-benzo[1,3]dioxol-5-yl-acetamide
CID 1000949
2-(2-methoxyphenoxy)-N-[4-(1-pyrrolidinylsulfonyl)phenyl]acetamide
CID 1013015
N-1,3-benzodioxol-5-yl-N~2~-(2-methoxyphenyl)-N~2~-[(4-methoxyphenyl)sulfonyl]glycinamide
CID 1076329
N-Benzo[1,3]dioxol-5-yl-2-[(4-methoxy-benzenesulfonyl)-methyl-amino]-acetamide
CID 1082964
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{4-[(isopropylamino)sulfonyl]phenoxy}acetamide
CID 1083019

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate (CID 5213115) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
The InChIKey is ZLSOOCASCIDCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O8S/c1-13(24)21-14-3-6-16(7-4-14)32(27,28)23(2)10-20(26)29-11-19(25)22-15-5-8-17-18(9-15)31-12-30-17/h3-9H,10-12H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonyl-methylamino]acetate has a molecular weight of 463.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 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-[(4-acetamidophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 5213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).