[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

C24H29NO7S — CID 5042428

IUPAC[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCc1cc(C)c(C(=O)COC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1
InChIInChI=1S/C24H29NO7S/c1-14(2)23(24(27)32-13-19(26)22-16(4)10-15(3)11-17(22)5)25-33(28,29)18-6-7-20-21(12-18)31-9-8-30-20/h6-7,10-12,14,23,25H,8-9,13H2,1-5H3
InChIKeyJGQFCDRHGUOLEN-UHFFFAOYSA-N
MW475.56 g/mol
LogP3.11
Rot. Bonds8

About [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate

[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (PubChem CID 5042428) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
PubChem CID5042428
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
SMILESCc1cc(C)c(C(=O)COC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1
InChIInChI=1S/C24H29NO7S/c1-14(2)23(24(27)32-13-19(26)22-16(4)10-15(3)11-17(22)5)25-33(28,29)18-6-7-20-21(12-18)31-9-8-30-20/h6-7,10-12,14,23,25H,8-9,13H2,1-5H3
InChIKeyJGQFCDRHGUOLEN-UHFFFAOYSA-N
XLogP3.11
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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-(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] (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 16591882
[2-(3-iodoanilino)-2-oxoethyl] (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 2516642
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoate
CID 7127753
(4-nitrophenyl)methyl (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 41169931
(2S,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-hydroxy-3-methylpentanamide
CID 122178463
N-[1-[2-(2,4-dimethylbenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42905268
(5-chloro-2-methoxyphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate
CID 31545598
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate (CID 5042428) is [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is Cc1cc(C)c(C(=O)COC(=O)C(NS(=O)(=O)c2ccc3c(c2)OCCO3)C(C)C)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
The InChIKey is JGQFCDRHGUOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-14(2)23(24(27)32-13-19(26)22-16(4)10-15(3)11-17(22)5)25-33(28,29)18-6-7-20-21(12-18)31-9-8-30-20/h6-7,10-12,14,23,25H,8-9,13H2,1-5H3.
What are the key properties of [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate?
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate has a molecular weight of 475.56 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate is sourced from PubChem (CID 5042428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).