N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide

C17H18BrNO5S — CID 42278605

IUPACN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18BrNO5S/c18-16-7-6-15(24-16)10-19(13-8-9-25(21,22)12-13)17(20)11-23-14-4-2-1-3-5-14/h1-7,13H,8-12H2/t13-/m0/s1
InChIKeyLGXOHDMTCRVGSE-ZDUSSCGKSA-N
MW428.30 g/mol
LogP2.64
Rot. Bonds6

About N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide

N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide (PubChem CID 42278605) has the molecular formula C17H18BrNO5S and a molecular weight of 428.30 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
PubChem CID42278605
Molecular FormulaC17H18BrNO5S
Molecular Weight428.30 g/mol
Exact Mass427.01
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
SMILESO=C(COc1ccccc1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H18BrNO5S/c18-16-7-6-15(24-16)10-19(13-8-9-25(21,22)12-13)17(20)11-23-14-4-2-1-3-5-14/h1-7,13H,8-12H2/t13-/m0/s1
InChIKeyLGXOHDMTCRVGSE-ZDUSSCGKSA-N
XLogP2.64
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278569
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
N-[(4-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 3348138
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)-N-[[5-(4-fluorophenyl)furan-2-yl]methyl]acetamide
CID 17013262
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656
methyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenoxyacetyl)amino]acetate
CID 39884568

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide (CID 42278605) is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide is O=C(COc1ccccc1)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide?
The InChIKey is LGXOHDMTCRVGSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18BrNO5S/c18-16-7-6-15(24-16)10-19(13-8-9-25(21,22)12-13)17(20)11-23-14-4-2-1-3-5-14/h1-7,13H,8-12H2/t13-/m0/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide?
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide has a molecular weight of 428.30 g/mol, XLogP of 2.64, 6 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]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 42278605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).