N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide

C21H24BrNO4S — CID 41096612

IUPACN-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24BrNO4S/c1-2-16-6-8-20(9-7-16)27-14-21(24)23(19-10-11-28(25,26)15-19)13-17-4-3-5-18(22)12-17/h3-9,12,19H,2,10-11,13-15H2,1H3/t19-/m1/s1
InChIKeyPXXNURXNTRGJAB-LJQANCHMSA-N
MW466.40 g/mol
LogP3.61
Rot. Bonds7

About N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide

N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide (PubChem CID 41096612) has the molecular formula C21H24BrNO4S and a molecular weight of 466.40 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
PubChem CID41096612
Molecular FormulaC21H24BrNO4S
Molecular Weight466.40 g/mol
Exact Mass465.06
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24BrNO4S/c1-2-16-6-8-20(9-7-16)27-14-21(24)23(19-10-11-28(25,26)15-19)13-17-4-3-5-18(22)12-17/h3-9,12,19H,2,10-11,13-15H2,1H3/t19-/m1/s1
InChIKeyPXXNURXNTRGJAB-LJQANCHMSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-2-phenoxyacetamide
CID 7461305
2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40850160
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 4253001
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3937508
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 26878990
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40643273
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-4-methoxybenzamide
CID 3518167

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide (CID 41096612) is N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide?
The InChIKey is PXXNURXNTRGJAB-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24BrNO4S/c1-2-16-6-8-20(9-7-16)27-14-21(24)23(19-10-11-28(25,26)15-19)13-17-4-3-5-18(22)12-17/h3-9,12,19H,2,10-11,13-15H2,1H3/t19-/m1/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide?
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide has a molecular weight of 466.40 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 41096612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).