4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide

C13H16BrNO3S — CID 7259739

IUPAC4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-2-15(12-7-8-19(17,18)9-12)13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1
InChIKeyCGAXODUKLJELJZ-GFCCVEGCSA-N
MW346.25 g/mol
LogP2.10
Rot. Bonds3

About 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide (PubChem CID 7259739) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
PubChem CID7259739
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
SMILESCCN(C(=O)c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H16BrNO3S/c1-2-15(12-7-8-19(17,18)9-12)13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1
InChIKeyCGAXODUKLJELJZ-GFCCVEGCSA-N
XLogP2.10
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]benzamide
CID 9498511
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(ethylsulfanylmethyl)benzamide
CID 60529187
N-[(3R)-1,1-dioxothiolan-3-yl]-4-(1,3-dithiolan-2-yl)-N-ethylbenzamide
CID 41076534
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046113
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-oxopyran-3-carboxamide
CID 110697481
5-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylthiophene-3-carboxamide
CID 60739077
3-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-fluorobenzamide
CID 61112481
4-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(naphthalen-1-ylmethyl)benzamide
CID 40851191
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]benzamide
CID 19244185
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
The IUPAC name of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide (CID 7259739) is 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide.
What is the SMILES notation for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
The canonical SMILES for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide is CCN(C(=O)c1ccc(Br)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
The InChIKey is CGAXODUKLJELJZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-2-15(12-7-8-19(17,18)9-12)13(16)10-3-5-11(14)6-4-10/h3-6,12H,2,7-9H2,1H3/t12-/m1/s1.
What are the key properties of 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide?
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide has a molecular weight of 346.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide is sourced from PubChem (CID 7259739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).