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

C13H18BrNO4S — CID 42278603

IUPACN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO4S/c1-9(2)13(16)15(7-11-3-4-12(14)19-11)10-5-6-20(17,18)8-10/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyIJTZOJNDZDENHO-JTQLQIEISA-N
MW364.26 g/mol
LogP2.21
Rot. Bonds4

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

N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide (PubChem CID 42278603) has the molecular formula C13H18BrNO4S and a molecular weight of 364.26 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
PubChem CID42278603
Molecular FormulaC13H18BrNO4S
Molecular Weight364.26 g/mol
Exact Mass363.01
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N(Cc1ccc(Br)o1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H18BrNO4S/c1-9(2)13(16)15(7-11-3-4-12(14)19-11)10-5-6-20(17,18)8-10/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyIJTZOJNDZDENHO-JTQLQIEISA-N
XLogP2.21
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-(thiophen-2-ylmethyl)propanamide
CID 3366355
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 26819632
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278531
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide
CID 139582979
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide (CID 42278603) is N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide is CC(C)C(=O)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-methylpropanamide?
The InChIKey is IJTZOJNDZDENHO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrNO4S/c1-9(2)13(16)15(7-11-3-4-12(14)19-11)10-5-6-20(17,18)8-10/h3-4,9-10H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide?
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide has a molecular weight of 364.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-methylpropanamide is sourced from PubChem (CID 42278603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).