[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

C20H19ClN2O8S — CID 55927009

IUPAC[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)OCO2
InChIInChI=1S/C20H19ClN2O8S/c1-11(23-32(27,28)14-5-3-13(21)4-6-14)20(26)29-9-19(25)22-16-8-18-17(30-10-31-18)7-15(16)12(2)24/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyMHDAFFZUEAEQCO-NSHDSACASA-N
MW482.90 g/mol
LogP2.12
Rot. Bonds8

About [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (PubChem CID 55927009) has the molecular formula C20H19ClN2O8S and a molecular weight of 482.90 g/mol. Its IUPAC name is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
PubChem CID55927009
Molecular FormulaC20H19ClN2O8S
Molecular Weight482.90 g/mol
Exact Mass482.06
IUPAC Name[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
SMILESCC(=O)c1cc2c(cc1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)OCO2
InChIInChI=1S/C20H19ClN2O8S/c1-11(23-32(27,28)14-5-3-13(21)4-6-14)20(26)29-9-19(25)22-16-8-18-17(30-10-31-18)7-15(16)12(2)24/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)/t11-/m0/s1
InChIKeyMHDAFFZUEAEQCO-NSHDSACASA-N
XLogP2.12
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.90
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(3-chlorophenoxy)propanoate
CID 46793688
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
[2-(methylamino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841754
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 2448249
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834337
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3,4-difluorobenzoate
CID 18194520
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 37235013
N-(6-acetyl-1,3-benzodioxol-5-yl)-4-propan-2-ylbenzenesulfonamide
CID 3583124
[2-(3-ethylanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927791
[2-(3-methoxyanilino)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 55927790
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841972
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841962

Frequently Asked Questions

What is the IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The IUPAC name of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate (CID 55927009) is [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is CC(=O)c1cc2c(cc1NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1ccc(Cl)cc1)OCO2.
What is the InChIKey of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
The InChIKey is MHDAFFZUEAEQCO-NSHDSACASA-N. The full InChI is InChI=1S/C20H19ClN2O8S/c1-11(23-32(27,28)14-5-3-13(21)4-6-14)20(26)29-9-19(25)22-16-8-18-17(30-10-31-18)7-15(16)12(2)24/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)/t11-/m0/s1.
What are the key properties of [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate?
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate has a molecular weight of 482.90 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55927009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).