N-bromo-3-methylsulfonylbenzamide

C8H8BrNO3S — CID 174925666

IUPACN-bromo-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NBr)c1
InChIInChI=1S/C8H8BrNO3S/c1-14(12,13)7-4-2-3-6(5-7)8(11)10-9/h2-5H,1H3,(H,10,11)
InChIKeyWUDFHCKZORKWAI-UHFFFAOYSA-N
MW278.13 g/mol
LogP1.13
Rot. Bonds2

About N-bromo-3-methylsulfonylbenzamide

N-bromo-3-methylsulfonylbenzamide (PubChem CID 174925666) has the molecular formula C8H8BrNO3S and a molecular weight of 278.13 g/mol. Its IUPAC name is N-bromo-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-bromo-3-methylsulfonylbenzamide
PubChem CID174925666
Molecular FormulaC8H8BrNO3S
Molecular Weight278.13 g/mol
Exact Mass276.94
IUPAC NameN-bromo-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(C(=O)NBr)c1
InChIInChI=1S/C8H8BrNO3S/c1-14(12,13)7-4-2-3-6(5-7)8(11)10-9/h2-5H,1H3,(H,10,11)
InChIKeyWUDFHCKZORKWAI-UHFFFAOYSA-N
XLogP1.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.13
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
(3-methylsulfonylbenzoyl)azanium
CID 163693398
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
methyl 3-methylsulfonylbenzoate
CID 6432252
N-(3-hydroxy-2-methylphenyl)-3-methylsulfonylbenzamide
CID 64792707
N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
CID 114311708
N-(2-bromo-3-chlorophenyl)-3-methylsulfonylbenzamide
CID 103480003
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
N-(azetidin-3-yl)-3-methylsulfonylbenzamide
CID 66186520

Frequently Asked Questions

What is the IUPAC name of N-bromo-3-methylsulfonylbenzamide?
The IUPAC name of N-bromo-3-methylsulfonylbenzamide (CID 174925666) is N-bromo-3-methylsulfonylbenzamide.
What is the SMILES notation for N-bromo-3-methylsulfonylbenzamide?
The canonical SMILES for N-bromo-3-methylsulfonylbenzamide is CS(=O)(=O)c1cccc(C(=O)NBr)c1.
What is the InChIKey of N-bromo-3-methylsulfonylbenzamide?
The InChIKey is WUDFHCKZORKWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO3S/c1-14(12,13)7-4-2-3-6(5-7)8(11)10-9/h2-5H,1H3,(H,10,11).
What are the key properties of N-bromo-3-methylsulfonylbenzamide?
N-bromo-3-methylsulfonylbenzamide has a molecular weight of 278.13 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-3-methylsulfonylbenzamide is sourced from PubChem (CID 174925666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).