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

C12H14BrNO3S — CID 81039516

IUPAC3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-18(11,16)17/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)
InChIKeyGMRGVJLAYFOONF-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.76
Rot. Bonds3

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

3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (PubChem CID 81039516) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
PubChem CID81039516
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
SMILESO=C(NCC1CCCS1(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C12H14BrNO3S/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-18(11,16)17/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)
InChIKeyGMRGVJLAYFOONF-UHFFFAOYSA-N
XLogP1.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 103827085
3-amino-4-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81041972
3-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-4-hydroxybenzamide
CID 81040556
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]pyridine-4-carboxamide
CID 81039827
4-carbamothioyl-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81038480
N-(3-bromophenyl)-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81038558
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
4-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitrobenzamide
CID 81042706
N-[(1,1-dioxothiolan-2-yl)methyl]-2,5-dihydroxybenzamide
CID 107723405

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide (CID 81039516) is 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is O=C(NCC1CCCS1(=O)=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
The InChIKey is GMRGVJLAYFOONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-18(11,16)17/h1,3-4,7,11H,2,5-6,8H2,(H,14,15).
What are the key properties of 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide?
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide has a molecular weight of 332.22 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide is sourced from PubChem (CID 81039516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).