butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate

C29H35NO7S — CID 71955252

IUPACbutyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C29H35NO7S/c1-5-6-17-36-28(32)25-11-7-8-12-26(25)38(33,34)37-23-15-13-22(14-16-23)20-30(21-24-10-9-18-35-24)27(31)19-29(2,3)4/h7-16,18H,5-6,17,19-21H2,1-4H3
InChIKeyUEBVWLGJMRVGSU-UHFFFAOYSA-N
MW541.67 g/mol
LogP5.97
Rot. Bonds12

About butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate

butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate (PubChem CID 71955252) has the molecular formula C29H35NO7S and a molecular weight of 541.67 g/mol. Its IUPAC name is butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namebutyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
PubChem CID71955252
Molecular FormulaC29H35NO7S
Molecular Weight541.67 g/mol
Exact Mass541.21
IUPAC Namebutyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
SMILESCCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C29H35NO7S/c1-5-6-17-36-28(32)25-11-7-8-12-26(25)38(33,34)37-23-15-13-22(14-16-23)20-30(21-24-10-9-18-35-24)27(31)19-29(2,3)4/h7-16,18H,5-6,17,19-21H2,1-4H3
InChIKeyUEBVWLGJMRVGSU-UHFFFAOYSA-N
XLogP5.97
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[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-[4-[[2-methylpropanoyl(propan-2-yl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955083
[4-[[furan-2-ylmethyl(hexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5032192
1-O-butyl 2-O-(furan-2-ylmethyl) benzene-1,2-dicarboxylate
CID 20836745
butyl 2-[4-[[(2-chlorobenzoyl)-(oxolan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate
CID 71955232
[4-[[furan-2-ylmethyl-[(3R)-3,5,5-trimethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
CID 93110683
[4-[[furan-2-ylmethyl(3,5,5-trimethylhexanoyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3419767
[4-[[[2-(4-fluorophenyl)acetyl]-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3915146
N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-3,3-dimethyl-N-(2-methylpropyl)butanamide
CID 3547024
[4-[[(2-fluorobenzoyl)-(furan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 3945554
[4-[[furan-2-ylmethyl-(2-phenylacetyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4084644

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
The IUPAC name of butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate (CID 71955252) is butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate.
What is the SMILES notation for butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
The canonical SMILES for butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate is CCCCOC(=O)c1ccccc1S(=O)(=O)Oc1ccc(CN(Cc2ccco2)C(=O)CC(C)(C)C)cc1.
What is the InChIKey of butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
The InChIKey is UEBVWLGJMRVGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO7S/c1-5-6-17-36-28(32)25-11-7-8-12-26(25)38(33,34)37-23-15-13-22(14-16-23)20-30(21-24-10-9-18-35-24)27(31)19-29(2,3)4/h7-16,18H,5-6,17,19-21H2,1-4H3.
What are the key properties of butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate?
butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate has a molecular weight of 541.67 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[[3,3-dimethylbutanoyl(furan-2-ylmethyl)amino]methyl]phenoxy]sulfonylbenzoate is sourced from PubChem (CID 71955252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).