[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

C21H23N3O9S — CID 55927812

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23N3O9S/c1-13(24-34(28,29)16-6-4-15(30-2)5-7-16)20(26)33-12-19(25)23-21(27)22-14-3-8-17-18(11-14)32-10-9-31-17/h3-8,11,13,24H,9-10,12H2,1-2H3,(H2,22,23,25,27)/t13-/m0/s1
InChIKeyKITMIHJITBARJG-ZDUSSCGKSA-N
MW493.49 g/mol
LogP1.02
Rot. Bonds8

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (PubChem CID 55927812) has the molecular formula C21H23N3O9S and a molecular weight of 493.49 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
PubChem CID55927812
Molecular FormulaC21H23N3O9S
Molecular Weight493.49 g/mol
Exact Mass493.12
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23N3O9S/c1-13(24-34(28,29)16-6-4-15(30-2)5-7-16)20(26)33-12-19(25)23-21(27)22-14-3-8-17-18(11-14)32-10-9-31-17/h3-8,11,13,24H,9-10,12H2,1-2H3,(H2,22,23,25,27)/t13-/m0/s1
InChIKeyKITMIHJITBARJG-ZDUSSCGKSA-N
XLogP1.02
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7453372
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323630
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetamide
CID 5186215
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 8843274
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3890124
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323822
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
[2-(3-acetylanilino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928378
[2-oxo-2-(4-phenoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927905
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55927809
methyl 3-[[2-[2-[(4-methoxyphenyl)sulfonylamino]propanoyloxy]acetyl]amino]benzoate
CID 55323585
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 16527713

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate (CID 55927812) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
The InChIKey is KITMIHJITBARJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23N3O9S/c1-13(24-34(28,29)16-6-4-15(30-2)5-7-16)20(26)33-12-19(25)23-21(27)22-14-3-8-17-18(11-14)32-10-9-31-17/h3-8,11,13,24H,9-10,12H2,1-2H3,(H2,22,23,25,27)/t13-/m0/s1.
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate has a molecular weight of 493.49 g/mol, XLogP of 1.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 55927812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).