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

C25H31NO6S — CID 71955724

IUPACpropan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCC(C)OC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)C2CCC2)C(C)C)cc1
InChIInChI=1S/C25H31NO6S/c1-17(2)26(24(27)20-8-7-9-20)16-19-12-14-21(15-13-19)32-33(29,30)23-11-6-5-10-22(23)25(28)31-18(3)4/h5-6,10-15,17-18,20H,7-9,16H2,1-4H3
InChIKeyPJLCRORXOLIKIN-UHFFFAOYSA-N
MW473.59 g/mol
LogP4.56
Rot. Bonds9

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

propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 71955724) has the molecular formula C25H31NO6S and a molecular weight of 473.59 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID71955724
Molecular FormulaC25H31NO6S
Molecular Weight473.59 g/mol
Exact Mass473.19
IUPAC Namepropan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCC(C)OC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)C2CCC2)C(C)C)cc1
InChIInChI=1S/C25H31NO6S/c1-17(2)26(24(27)20-8-7-9-20)16-19-12-14-21(15-13-19)32-33(29,30)23-11-6-5-10-22(23)25(28)31-18(3)4/h5-6,10-15,17-18,20H,7-9,16H2,1-4H3
InChIKeyPJLCRORXOLIKIN-UHFFFAOYSA-N
XLogP4.56
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71954823
[4-[[cyclohexanecarbonyl(propan-2-yl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 4985494
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7288483
[4-[[[(2R)-butan-2-yl]-(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 93301917
propan-2-yl 2-[3-[[(2-methoxyacetyl)-propan-2-ylamino]methyl]phenoxy]sulfonylbenzoate
CID 71954884
butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955083
[4-[[[(2S)-butan-2-yl]-(cyclopentanecarbonyl)amino]methyl]phenyl] ethanesulfonate
CID 7411990
N-[(4-aminophenyl)methyl]-N-propan-2-ylcyclohexanecarboxamide
CID 43460030
N-benzyl-N-propan-2-yloxane-3-carboxamide
CID 110855554
N-benzyl-1-methylsulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 110700192
4-N-benzyl-1-N-phenyl-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109149711
[3-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-methoxybenzenesulfonate
CID 46135198

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate (CID 71955724) is propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate is CC(C)OC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)C2CCC2)C(C)C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is PJLCRORXOLIKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6S/c1-17(2)26(24(27)20-8-7-9-20)16-19-12-14-21(15-13-19)32-33(29,30)23-11-6-5-10-22(23)25(28)31-18(3)4/h5-6,10-15,17-18,20H,7-9,16H2,1-4H3.
What are the key properties of propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 473.59 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 71955724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).