4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide

C11H13BrClNO3S — CID 80972971

IUPAC4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
SMILESCS(=O)(=O)CCCNC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H13BrClNO3S/c1-18(16,17)6-2-5-14-11(15)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyMJELZQVIAZEDJF-UHFFFAOYSA-N
MW354.65 g/mol
LogP2.27
Rot. Bonds5

About 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide

4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide (PubChem CID 80972971) has the molecular formula C11H13BrClNO3S and a molecular weight of 354.65 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
PubChem CID80972971
Molecular FormulaC11H13BrClNO3S
Molecular Weight354.65 g/mol
Exact Mass352.95
IUPAC Name4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide
SMILESCS(=O)(=O)CCCNC(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H13BrClNO3S/c1-18(16,17)6-2-5-14-11(15)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyMJELZQVIAZEDJF-UHFFFAOYSA-N
XLogP2.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.65
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-hydroxy-N-(3-methylsulfonylpropyl)benzamide
CID 103830547
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
4-bromo-3-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 80974274
4-bromo-3-chloro-N-[2-(dimethylsulfamoyl)ethyl]benzamide
CID 114175557
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
N-(4-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81290247
4-bromo-N-(4-bromopentyl)-3-chlorobenzamide
CID 106130615
4-(3-methylsulfonylpropylcarbamoyl)phthalic acid
CID 20769742
4-bromo-3-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 81295151
3-(chloromethyl)-N-(3-methylsulfonylpropyl)benzamide
CID 54904905
N-(3-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81295761
4-fluoro-N-(3-methylsulfonylpropyl)benzamide
CID 60859209

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide?
The IUPAC name of 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide (CID 80972971) is 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide is CS(=O)(=O)CCCNC(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide?
The InChIKey is MJELZQVIAZEDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3S/c1-18(16,17)6-2-5-14-11(15)8-3-4-9(12)10(13)7-8/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide?
4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide has a molecular weight of 354.65 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(3-methylsulfonylpropyl)benzamide is sourced from PubChem (CID 80972971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).