[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate

C18H16Cl2N2O7S — CID 4559159

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16Cl2N2O7S/c1-10(22-30(25,26)12-3-4-13(19)14(20)7-12)18(24)27-8-17(23)21-11-2-5-15-16(6-11)29-9-28-15/h2-7,10,22H,8-9H2,1H3,(H,21,23)
InChIKeyIUSKCTDEPHZSBB-UHFFFAOYSA-N
MW475.31 g/mol
LogP2.57
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate (PubChem CID 4559159) has the molecular formula C18H16Cl2N2O7S and a molecular weight of 475.31 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
PubChem CID4559159
Molecular FormulaC18H16Cl2N2O7S
Molecular Weight475.31 g/mol
Exact Mass474.01
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate
SMILESCC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H16Cl2N2O7S/c1-10(22-30(25,26)12-3-4-13(19)14(20)7-12)18(24)27-8-17(23)21-11-2-5-15-16(6-11)29-9-28-15/h2-7,10,22H,8-9H2,1H3,(H,21,23)
InChIKeyIUSKCTDEPHZSBB-UHFFFAOYSA-N
XLogP2.57
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate (CID 4559159) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate is CC(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
The InChIKey is IUSKCTDEPHZSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O7S/c1-10(22-30(25,26)12-3-4-13(19)14(20)7-12)18(24)27-8-17(23)21-11-2-5-15-16(6-11)29-9-28-15/h2-7,10,22H,8-9H2,1H3,(H,21,23).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate has a molecular weight of 475.31 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 4559159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).