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

C25H33NO6S — CID 71955083

IUPACbutyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)C(C)C)C(C)C)cc1
InChIInChI=1S/C25H33NO6S/c1-6-7-16-31-25(28)22-10-8-9-11-23(22)33(29,30)32-21-14-12-20(13-15-21)17-26(19(4)5)24(27)18(2)3/h8-15,18-19H,6-7,16-17H2,1-5H3
InChIKeyMZOXKPONMNNLKL-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.80
Rot. Bonds11

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

butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 71955083) has the molecular formula C25H33NO6S and a molecular weight of 475.61 g/mol. Its IUPAC name is butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID71955083
Molecular FormulaC25H33NO6S
Molecular Weight475.61 g/mol
Exact Mass475.20
IUPAC Namebutyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)C(C)C)C(C)C)cc1
InChIInChI=1S/C25H33NO6S/c1-6-7-16-31-25(28)22-10-8-9-11-23(22)33(29,30)32-21-14-12-20(13-15-21)17-26(19(4)5)24(27)18(2)3/h8-15,18-19H,6-7,16-17H2,1-5H3
InChIKeyMZOXKPONMNNLKL-UHFFFAOYSA-N
XLogP4.80
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955252
propan-2-yl 2-[4-[[tert-butylcarbamoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71954823
butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108503409
butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955232
propan-2-yl 2-[4-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955724
butyl 2-[4-[[furan-2-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]phenoxy]sulfonylbenzoate
CID 98417909
butyl 2-[4-[[furan-2-carbonyl(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955248
butyl 2-[5-(diethylamino)-2-[[propan-2-yl(thiophene-2-carbonyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 83273355
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
decyl 2-sulfamoylbenzoate
CID 139665617
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate (CID 71955083) is butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate is CCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(C(=O)C(C)C)C(C)C)cc1.
What is the InChIKey of butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is MZOXKPONMNNLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO6S/c1-6-7-16-31-25(28)22-10-8-9-11-23(22)33(29,30)32-21-14-12-20(13-15-21)17-26(19(4)5)24(27)18(2)3/h8-15,18-19H,6-7,16-17H2,1-5H3.
What are the key properties of butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate?
butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 475.61 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 71955083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).