4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

C12H14BrNO3S — CID 18107323

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S/c1-14(11-6-7-18(16,17)8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyUVYMGVZQZHDJLF-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.71
Rot. Bonds2

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (PubChem CID 18107323) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
PubChem CID18107323
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
SMILESCN(C(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrNO3S/c1-14(11-6-7-18(16,17)8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3
InChIKeyUVYMGVZQZHDJLF-UHFFFAOYSA-N
XLogP1.71
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide (CID 18107323) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is CN(C(=O)c1ccc(Br)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
The InChIKey is UVYMGVZQZHDJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-14(11-6-7-18(16,17)8-11)12(15)9-2-4-10(13)5-3-9/h2-5,11H,6-8H2,1H3.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide has a molecular weight of 332.22 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide is sourced from PubChem (CID 18107323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).