2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C20H22BrNO5S — CID 40850160

IUPAC2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22BrNO5S/c1-26-19-4-2-3-15(11-19)12-22(17-9-10-28(24,25)14-17)20(23)13-27-18-7-5-16(21)6-8-18/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m0/s1
InChIKeyWOAQBGNYXOXIIA-KRWDZBQOSA-N
MW468.37 g/mol
LogP3.05
Rot. Bonds7

About 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 40850160) has the molecular formula C20H22BrNO5S and a molecular weight of 468.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID40850160
Molecular FormulaC20H22BrNO5S
Molecular Weight468.37 g/mol
Exact Mass467.04
IUPAC Name2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C20H22BrNO5S/c1-26-19-4-2-3-15(11-19)12-22(17-9-10-28(24,25)14-17)20(23)13-27-18-7-5-16(21)6-8-18/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m0/s1
InChIKeyWOAQBGNYXOXIIA-KRWDZBQOSA-N
XLogP3.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 26878990
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)acetamide
CID 41096612
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
2-(4-chloro-2-methylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40871698
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 3937508
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(4-methoxyphenoxy)acetamide
CID 3355244
N-[(3S)-1,1-dioxothiolan-3-yl]-4-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643441
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(3-methoxyphenyl)methyl]benzamide
CID 40643442
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)acetamide
CID 3360233
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methoxybenzoate
CID 7703051
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenoxy)acetamide
CID 3358655

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 40850160) is 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CN(C(=O)COc2ccc(Br)cc2)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is WOAQBGNYXOXIIA-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BrNO5S/c1-26-19-4-2-3-15(11-19)12-22(17-9-10-28(24,25)14-17)20(23)13-27-18-7-5-16(21)6-8-18/h2-8,11,17H,9-10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 468.37 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 40850160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).