3-bromo-N-(4-methylphenyl)sulfonylbenzamide

C14H12BrNO3S — CID 2198152

IUPAC3-bromo-N-(4-methylphenyl)sulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-10-5-7-13(8-6-10)20(18,19)16-14(17)11-3-2-4-12(15)9-11/h2-9H,1H3,(H,16,17)
InChIKeySZNJPXZTXHJUJU-UHFFFAOYSA-N
MW354.23 g/mol
LogP2.88
Rot. Bonds3

About 3-bromo-N-(4-methylphenyl)sulfonylbenzamide

3-bromo-N-(4-methylphenyl)sulfonylbenzamide (PubChem CID 2198152) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 3-bromo-N-(4-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(4-methylphenyl)sulfonylbenzamide
PubChem CID2198152
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name3-bromo-N-(4-methylphenyl)sulfonylbenzamide
SMILESCc1ccc(S(=O)(=O)NC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-10-5-7-13(8-6-10)20(18,19)16-14(17)11-3-2-4-12(15)9-11/h2-9H,1H3,(H,16,17)
InChIKeySZNJPXZTXHJUJU-UHFFFAOYSA-N
XLogP2.88
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylphenyl)sulfonylbenzamide?
The IUPAC name of 3-bromo-N-(4-methylphenyl)sulfonylbenzamide (CID 2198152) is 3-bromo-N-(4-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-bromo-N-(4-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-bromo-N-(4-methylphenyl)sulfonylbenzamide is Cc1ccc(S(=O)(=O)NC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N-(4-methylphenyl)sulfonylbenzamide?
The InChIKey is SZNJPXZTXHJUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-10-5-7-13(8-6-10)20(18,19)16-14(17)11-3-2-4-12(15)9-11/h2-9H,1H3,(H,16,17).
What are the key properties of 3-bromo-N-(4-methylphenyl)sulfonylbenzamide?
3-bromo-N-(4-methylphenyl)sulfonylbenzamide has a molecular weight of 354.23 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 2198152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).