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

C14H18BrNO3S — CID 110602969

IUPAC3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3S/c15-13-5-1-4-12(9-13)14(17)16-7-2-3-11-6-8-20(18,19)10-11/h1,4-5,9,11H,2-3,6-8,10H2,(H,16,17)
InChIKeySMUZPRHPLDMVHS-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.39
Rot. Bonds5

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

3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide (PubChem CID 110602969) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
PubChem CID110602969
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
SMILESO=C(NCCCC1CCS(=O)(=O)C1)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO3S/c15-13-5-1-4-12(9-13)14(17)16-7-2-3-11-6-8-20(18,19)10-11/h1,4-5,9,11H,2-3,6-8,10H2,(H,16,17)
InChIKeySMUZPRHPLDMVHS-UHFFFAOYSA-N
XLogP2.39
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
3-bromo-N-(2-cyclohexylethyl)benzamide
CID 63524561
N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(3-fluorophenyl)acetamide
CID 110664939
3-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]benzamide
CID 51240327
N-[3-(1,1-dioxothiolan-3-yl)propyl]-4-methoxy-3-phenylbenzamide
CID 110419530
3-bromo-N-[(3R)-1,1-dioxothian-3-yl]benzamide
CID 95264332
(E)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-3-phenylbut-2-enamide
CID 110417118
3-N-(1,1-dioxothiolan-3-yl)-1-N-pentylbenzene-1,3-dicarboxamide
CID 109055570
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide (CID 110602969) is 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide is O=C(NCCCC1CCS(=O)(=O)C1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
The InChIKey is SMUZPRHPLDMVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c15-13-5-1-4-12(9-13)14(17)16-7-2-3-11-6-8-20(18,19)10-11/h1,4-5,9,11H,2-3,6-8,10H2,(H,16,17).
What are the key properties of 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide?
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide has a molecular weight of 360.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide is sourced from PubChem (CID 110602969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).