propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate

C25H34N2O6S — CID 71954823

IUPACpropan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCC(C)OC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C25H34N2O6S/c1-17(2)27(24(29)26-25(5,6)7)16-19-12-14-20(15-13-19)33-34(30,31)22-11-9-8-10-21(22)23(28)32-18(3)4/h8-15,17-18H,16H2,1-7H3,(H,26,29)
InChIKeyUDXLGLDYVNBLFE-UHFFFAOYSA-N
MW490.62 g/mol
LogP4.74
Rot. Bonds8

About propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate

propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 71954823) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID71954823
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Namepropan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCC(C)OC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C25H34N2O6S/c1-17(2)27(24(29)26-25(5,6)7)16-19-12-14-20(15-13-19)33-34(30,31)22-11-9-8-10-21(22)23(28)32-18(3)4/h8-15,17-18H,16H2,1-7H3,(H,26,29)
InChIKeyUDXLGLDYVNBLFE-UHFFFAOYSA-N
XLogP4.74
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955724
propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate
CID 71954884
[4-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262435
butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955083
[3-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 42811416
2-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 61266533
N'-benzyl-N-tert-butyl-N'-propan-2-yloxamide
CID 108503369
[3-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301758
[4-[[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4656321
[3-[[[(2R)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93301921
[4-[[butan-2-yl-(2-methylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 3282352
butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955252

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate (CID 71954823) is propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate is CC(C)OC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)NC(C)(C)C)C(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is UDXLGLDYVNBLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-17(2)27(24(29)26-25(5,6)7)16-19-12-14-20(15-13-19)33-34(30,31)22-11-9-8-10-21(22)23(28)32-18(3)4/h8-15,17-18H,16H2,1-7H3,(H,26,29).
What are the key properties of propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 490.62 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 71954823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).