propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate

C23H29NO7S — CID 71954884

IUPACpropan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate
SMILESCOCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccccc2C(=O)OC(C)C)c1)C(C)C
InChIInChI=1S/C23H29NO7S/c1-16(2)24(22(25)15-29-5)14-18-9-8-10-19(13-18)31-32(27,28)21-12-7-6-11-20(21)23(26)30-17(3)4/h6-13,16-17H,14-15H2,1-5H3
InChIKeyMBCYKYHHBXVHPK-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.40
Rot. Bonds10

About propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate

propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 71954884) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate
PubChem CID71954884
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Namepropan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate
SMILESCOCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccccc2C(=O)OC(C)C)c1)C(C)C
InChIInChI=1S/C23H29NO7S/c1-16(2)24(22(25)15-29-5)14-18-9-8-10-19(13-18)31-32(27,28)21-12-7-6-11-20(21)23(26)30-17(3)4/h6-13,16-17H,14-15H2,1-5H3
InChIKeyMBCYKYHHBXVHPK-UHFFFAOYSA-N
XLogP3.40
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate with MolForge

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Related Compounds

propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71954823
propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955724
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[(2-methoxybenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 42775492
2-amino-N-[(3-ethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 39353229
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 4197524
[3-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519061
[3-[[[(2R)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 92519060
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[benzoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3577674
[3-[[[2-(4-chlorophenoxy)acetyl]-propan-2-ylamino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 42775390
[3-[[nonanoyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5169794

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate (CID 71954884) is propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate is COCC(=O)N(Cc1cccc(OS(=O)(=O)c2ccccc2C(=O)OC(C)C)c1)C(C)C.
What is the InChIKey of propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is MBCYKYHHBXVHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-16(2)24(22(25)15-29-5)14-18-9-8-10-19(13-18)31-32(27,28)21-12-7-6-11-20(21)23(26)30-17(3)4/h6-13,16-17H,14-15H2,1-5H3.
What are the key properties of propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate?
propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 463.55 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 71954884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).