2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H16BrNO4S — CID 2790126

IUPAC2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3
InChIKeyRLYQBHOVIFOIHH-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.47
Rot. Bonds4

About 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 2790126) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID2790126
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3
InChIKeyRLYQBHOVIFOIHH-UHFFFAOYSA-N
XLogP1.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 2790126) is 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)COc1ccc(Br)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is RLYQBHOVIFOIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 362.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 2790126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).