2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

C18H18BrNO4S — CID 60507504

IUPAC2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccccc1Oc1cccc(Br)c1
InChIInChI=1S/C18H18BrNO4S/c19-14-4-3-5-15(10-14)24-17-7-2-1-6-16(17)18(21)20-11-13-8-9-25(22,23)12-13/h1-7,10,13H,8-9,11-12H2,(H,20,21)
InChIKeyRZFKLSTZYXUFRB-UHFFFAOYSA-N
MW424.32 g/mol
LogP3.41
Rot. Bonds5

About 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide

2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (PubChem CID 60507504) has the molecular formula C18H18BrNO4S and a molecular weight of 424.32 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
PubChem CID60507504
Molecular FormulaC18H18BrNO4S
Molecular Weight424.32 g/mol
Exact Mass423.01
IUPAC Name2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1ccccc1Oc1cccc(Br)c1
InChIInChI=1S/C18H18BrNO4S/c19-14-4-3-5-15(10-14)24-17-7-2-1-6-16(17)18(21)20-11-13-8-9-25(22,23)12-13/h1-7,10,13H,8-9,11-12H2,(H,20,21)
InChIKeyRZFKLSTZYXUFRB-UHFFFAOYSA-N
XLogP3.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-methoxybenzamide
CID 78987536
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896
4-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-2-fluorobenzamide
CID 60731815
2-(3-bromophenoxy)-N-(3-hydroxypropyl)benzamide
CID 78898290
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-methylphenoxy)phenyl]urea
CID 72887475
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 94021918
N-[(1,1-dioxothiolan-3-yl)methyl]-2-phenylbenzamide
CID 77085411
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-5-fluoro-2-methoxybenzamide
CID 94020752
N-[(1,1-dioxothiolan-3-yl)methyl]-3-hydroxybenzamide
CID 62131621
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
2-(3-aminoprop-1-ynyl)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 62131826
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The IUPAC name of 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide (CID 60507504) is 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is O=C(NCC1CCS(=O)(=O)C1)c1ccccc1Oc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
The InChIKey is RZFKLSTZYXUFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4S/c19-14-4-3-5-15(10-14)24-17-7-2-1-6-16(17)18(21)20-11-13-8-9-25(22,23)12-13/h1-7,10,13H,8-9,11-12H2,(H,20,21).
What are the key properties of 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide?
2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide has a molecular weight of 424.32 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide is sourced from PubChem (CID 60507504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).