2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide

C14H18BrNO3S — CID 78771506

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
SMILESCCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18BrNO3S/c1-2-8-16(11-7-9-20(18,19)10-11)14(17)12-5-3-4-6-13(12)15/h3-6,11H,2,7-10H2,1H3
InChIKeyYQSRIBVQZWCWRE-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.49
Rot. Bonds4

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide (PubChem CID 78771506) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
PubChem CID78771506
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
SMILESCCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H18BrNO3S/c1-2-8-16(11-7-9-20(18,19)10-11)14(17)12-5-3-4-6-13(12)15/h3-6,11H,2,7-10H2,1H3
InChIKeyYQSRIBVQZWCWRE-UHFFFAOYSA-N
XLogP2.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 40955562
2-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 41073361
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
2-bromo-N-(cyclopropylmethyl)-N-propylbenzamide
CID 60637824
N-[(3-bromophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylbenzamide
CID 3824294
2-bromo-N-(2-bromoethyl)-N-cyclobutylbenzamide
CID 102873258
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61213682

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide (CID 78771506) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide is CCCN(C(=O)c1ccccc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
The InChIKey is YQSRIBVQZWCWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-2-8-16(11-7-9-20(18,19)10-11)14(17)12-5-3-4-6-13(12)15/h3-6,11H,2,7-10H2,1H3.
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide has a molecular weight of 360.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide is sourced from PubChem (CID 78771506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).