[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C24H30N2O7S — CID 16591882

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C24H30N2O7S/c1-16(2)23(26-34(29,30)19-7-4-17(3)5-8-19)24(28)33-15-22(27)25-11-10-18-6-9-20-21(14-18)32-13-12-31-20/h4-9,14,16,23,26H,10-13,15H2,1-3H3,(H,25,27)
InChIKeyQAZRYVCDNGOBDJ-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.97
Rot. Bonds10

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 16591882) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID16591882
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1
InChIInChI=1S/C24H30N2O7S/c1-16(2)23(26-34(29,30)19-7-4-17(3)5-8-19)24(28)33-15-22(27)25-11-10-18-6-9-20-21(14-18)32-13-12-31-20/h4-9,14,16,23,26H,10-13,15H2,1-3H3,(H,25,27)
InChIKeyQAZRYVCDNGOBDJ-UHFFFAOYSA-N
XLogP1.97
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530360
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41082773
[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-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 5042428
[2-(cyclopentylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 3576368
[2-(cyclohexylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 4028398
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 16591862
2-(carbamoylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylbutanamide
CID 42908832
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 16591598
[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 2516642
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-methylphenyl)acetamide
CID 120666625

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 16591882) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OCC(=O)NCCc2ccc3c(c2)OCCO3)C(C)C)cc1.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is QAZRYVCDNGOBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-16(2)23(26-34(29,30)19-7-4-17(3)5-8-19)24(28)33-15-22(27)25-11-10-18-6-9-20-21(14-18)32-13-12-31-20/h4-9,14,16,23,26H,10-13,15H2,1-3H3,(H,25,27).
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 490.58 g/mol, XLogP of 1.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 16591882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).