2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid

C16H15BrClNO4S — CID 87833134

IUPAC2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
SMILESCc1ccc(C(N)=O)c(Br)c1.O=S(=O)(O)/C=C/c1ccccc1Cl
InChIInChI=1S/C8H8BrNO.C8H7ClO3S/c1-5-2-3-6(8(10)11)7(9)4-5;9-8-4-2-1-3-7(8)5-6-13(10,11)12/h2-4H,1H3,(H2,10,11);1-6H,(H,10,11,12)/b;6-5+
InChIKeyXQYCFRPVJNIPIE-MXDQRGINSA-N
MW432.72 g/mol
LogP4.05
Rot. Bonds3

About 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid

2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid (PubChem CID 87833134) has the molecular formula C16H15BrClNO4S and a molecular weight of 432.72 g/mol. Its IUPAC name is 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid.

Molecular Properties

Compound Name2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
PubChem CID87833134
Molecular FormulaC16H15BrClNO4S
Molecular Weight432.72 g/mol
Exact Mass430.96
IUPAC Name2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
SMILESCc1ccc(C(N)=O)c(Br)c1.O=S(=O)(O)/C=C/c1ccccc1Cl
InChIInChI=1S/C8H8BrNO.C8H7ClO3S/c1-5-2-3-6(8(10)11)7(9)4-5;9-8-4-2-1-3-7(8)5-6-13(10,11)12/h2-4H,1H3,(H2,10,11);1-6H,(H,10,11,12)/b;6-5+
InChIKeyXQYCFRPVJNIPIE-MXDQRGINSA-N
XLogP4.05
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.72
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87831163
4-bromo-2-chlorobenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid
CID 87701258
2-bromo-4-fluorobenzamide;(E)-2-(2-methoxyphenyl)ethenesulfonic acid
CID 87831780
4-bromo-2-chlorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174549658
sodium (2-bromo-4-fluorobenzoyl)-[(E)-2-(2-chlorophenyl)ethenyl]sulfonylazanide
CID 23700195
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
CID 87641690
2-chloro-4-fluorobenzamide;2-(3-chlorophenyl)ethenesulfonic acid
CID 174564812
2,4-dichlorobenzamide;(E)-2-(3-hydroxyphenyl)ethenesulfonic acid
CID 87701295
(E)-3-(2-chlorophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 39387847
ethyl N-[2-(2-chlorophenyl)ethenylsulfonylamino]carbamate
CID 72685063
[3-bromo-4-(2-chloro-4-methylbenzoyl)phenyl]methanesulfonamide
CID 146252089
3-bromo-2-chloro-5-methylbenzamide
CID 131538692

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
The IUPAC name of 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid (CID 87833134) is 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid.
What is the SMILES notation for 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
The canonical SMILES for 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid is Cc1ccc(C(N)=O)c(Br)c1.O=S(=O)(O)/C=C/c1ccccc1Cl.
What is the InChIKey of 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
The InChIKey is XQYCFRPVJNIPIE-MXDQRGINSA-N. The full InChI is InChI=1S/C8H8BrNO.C8H7ClO3S/c1-5-2-3-6(8(10)11)7(9)4-5;9-8-4-2-1-3-7(8)5-6-13(10,11)12/h2-4H,1H3,(H2,10,11);1-6H,(H,10,11,12)/b;6-5+.
What are the key properties of 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid?
2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid has a molecular weight of 432.72 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methylbenzamide;(E)-2-(2-chlorophenyl)ethenesulfonic acid is sourced from PubChem (CID 87833134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).