2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate

C26H27NO7S — CID 174655486

IUPAC2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
SMILESCC(C)(C)C(=O)OC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2)c1OC1CNC1
InChIInChI=1S/C26H27NO7S/c1-26(2,3)25(29)34-24(28)22-18(16-35(30,31)20-7-5-4-6-8-20)9-10-21(17-11-12-32-15-17)23(22)33-19-13-27-14-19/h4-12,15,19,27H,13-14,16H2,1-3H3
InChIKeyNEGRIPVIZVCRDM-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.00
Rot. Bonds7

About 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate

2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate (PubChem CID 174655486) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
PubChem CID174655486
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Name2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
SMILESCC(C)(C)C(=O)OC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2)c1OC1CNC1
InChIInChI=1S/C26H27NO7S/c1-26(2,3)25(29)34-24(28)22-18(16-35(30,31)20-7-5-4-6-8-20)9-10-21(17-11-12-32-15-17)23(22)33-19-13-27-14-19/h4-12,15,19,27H,13-14,16H2,1-3H3
InChIKeyNEGRIPVIZVCRDM-UHFFFAOYSA-N
XLogP4.00
TPSA111.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;methyl 2-(azetidin-1-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate
CID 174655478
3-(furan-3-yl)-6-[(2-hydroxyphenyl)sulfonylmethyl]-2-methoxybenzoic acid
CID 52913053
methyl 3-(furan-3-yl)-2-methoxy-6-[(3-methoxyphenyl)sulfonylmethyl]benzoate
CID 67107512
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2-(2-methyliminoethylamino)benzoic acid
CID 123656338
methyl 6-[(4-fluorophenyl)sulfonylmethyl]-3-(furan-3-yl)-2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]benzoate
CID 158559169
6-(benzenesulfonylmethyl)-3-(furan-3-yl)-2,4-dimethoxybenzoic acid
CID 52913531
tert-butyl 6-(benzenesulfinylmethyl)-3-(furan-3-yl)-2-methoxybenzoate
CID 67108004
methyl 7-(benzenesulfonylmethyl)-4-methyl-4H-furo[2,3-c]chromene-6-carboxylate
CID 66685680
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
CID 67107847
2-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid;hydrochloride
CID 67107846
2-(3-aminopropoxy)-4-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoic acid
CID 67107665
3-[4-(benzenesulfonylmethyl)-2-prop-1-ynylphenyl]furan
CID 141296192

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
The IUPAC name of 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate (CID 174655486) is 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate.
What is the SMILES notation for 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
The canonical SMILES for 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate is CC(C)(C)C(=O)OC(=O)c1c(CS(=O)(=O)c2ccccc2)ccc(-c2ccoc2)c1OC1CNC1.
What is the InChIKey of 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
The InChIKey is NEGRIPVIZVCRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-26(2,3)25(29)34-24(28)22-18(16-35(30,31)20-7-5-4-6-8-20)9-10-21(17-11-12-32-15-17)23(22)33-19-13-27-14-19/h4-12,15,19,27H,13-14,16H2,1-3H3.
What are the key properties of 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate?
2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate has a molecular weight of 497.57 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl 2-(azetidin-3-yloxy)-6-(benzenesulfonylmethyl)-3-(furan-3-yl)benzoate is sourced from PubChem (CID 174655486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).