3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide

C12H11BrClNOS — CID 103842048

IUPAC3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H11BrClNOS/c1-2-6-17-7-5-15-12(16)9-3-4-11(14)10(13)8-9/h1,3-4,8H,5-7H2,(H,15,16)
InChIKeyWGVJLMXSZIWPPQ-UHFFFAOYSA-N
MW332.65 g/mol
LogP3.20
Rot. Bonds5

About 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide

3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide (PubChem CID 103842048) has the molecular formula C12H11BrClNOS and a molecular weight of 332.65 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
PubChem CID103842048
Molecular FormulaC12H11BrClNOS
Molecular Weight332.65 g/mol
Exact Mass330.94
IUPAC Name3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
SMILESC#CCSCCNC(=O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H11BrClNOS/c1-2-6-17-7-5-15-12(16)9-3-4-11(14)10(13)8-9/h1,3-4,8H,5-7H2,(H,15,16)
InChIKeyWGVJLMXSZIWPPQ-UHFFFAOYSA-N
XLogP3.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.65
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-methyl-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103855176
4-amino-3-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 106425242
6-bromo-N-(2-prop-2-ynylsulfanylethyl)naphthalene-2-carboxamide
CID 103824835
3-chloro-4-nitro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 104864823
4-(2-prop-2-ynylsulfanylethylcarbamoyl)benzoic acid
CID 114188190
N-(2-prop-2-ynylsulfanylethyl)-3-sulfamoylbenzamide
CID 113240176
5-[(3-bromo-4-chlorobenzoyl)amino]pentanoic acid
CID 107997905
3-bromo-4-chloro-N-(5-iodopentyl)benzamide
CID 107994465
2-bromo-6-fluoro-N-(2-prop-2-ynylsulfanylethyl)benzamide
CID 103733947
2-oxo-N-(2-prop-2-ynylsulfanylethyl)-1,3-dihydroindole-6-carboxamide
CID 102737406
3-bromo-4-chloro-N-(4-methoxybutyl)benzamide
CID 110610259
4-bromo-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2286732

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The IUPAC name of 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide (CID 103842048) is 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide.
What is the SMILES notation for 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The canonical SMILES for 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide is C#CCSCCNC(=O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
The InChIKey is WGVJLMXSZIWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNOS/c1-2-6-17-7-5-15-12(16)9-3-4-11(14)10(13)8-9/h1,3-4,8H,5-7H2,(H,15,16).
What are the key properties of 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide?
3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide has a molecular weight of 332.65 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-(2-prop-2-ynylsulfanylethyl)benzamide is sourced from PubChem (CID 103842048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).