N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

C20H24BrNO5S — CID 42278531

IUPACN-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H24BrNO5S/c1-2-3-11-26-18-7-5-4-6-17(18)20(23)22(13-16-8-9-19(21)27-16)15-10-12-28(24,25)14-15/h4-9,15H,2-3,10-14H2,1H3/t15-/m1/s1
InChIKeyGLZFDWMKIMYONH-OAHLLOKOSA-N
MW470.39 g/mol
LogP4.05
Rot. Bonds8

About N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide

N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (PubChem CID 42278531) has the molecular formula C20H24BrNO5S and a molecular weight of 470.39 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
PubChem CID42278531
Molecular FormulaC20H24BrNO5S
Molecular Weight470.39 g/mol
Exact Mass469.06
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
SMILESCCCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H24BrNO5S/c1-2-3-11-26-18-7-5-4-6-17(18)20(23)22(13-16-8-9-19(21)27-16)15-10-12-28(24,25)14-15/h4-9,15H,2-3,10-14H2,1H3/t15-/m1/s1
InChIKeyGLZFDWMKIMYONH-OAHLLOKOSA-N
XLogP4.05
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]benzamide
CID 19120371
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-propoxybenzamide
CID 3733597
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
3-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40643266
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-4-pentoxybenzamide
CID 41067881
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-(1,1-dioxothiolan-3-yl)-2-ethoxy-N-[(4-methylphenyl)methyl]benzamide
CID 3801828
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
N-[(2-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-ethoxybenzamide
CID 7741244
4-butoxy-3,5-dichloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 40775792

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide (CID 42278531) is N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is CCCCOc1ccccc1C(=O)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
The InChIKey is GLZFDWMKIMYONH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24BrNO5S/c1-2-3-11-26-18-7-5-4-6-17(18)20(23)22(13-16-8-9-19(21)27-16)15-10-12-28(24,25)14-15/h4-9,15H,2-3,10-14H2,1H3/t15-/m1/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide?
N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide has a molecular weight of 470.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide is sourced from PubChem (CID 42278531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).