4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid

C14H12BrClN2O4S — CID 87641690

IUPAC4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
SMILESNC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)/C=C/c1cccnc1
InChIInChI=1S/C7H5BrClNO.C7H7NO3S/c8-4-1-2-5(7(10)11)6(9)3-4;9-12(10,11)5-3-7-2-1-4-8-6-7/h1-3H,(H2,10,11);1-6H,(H,9,10,11)/b;5-3+
InChIKeyGMVPEUHSMSVHFQ-GWDXERMASA-N
MW419.68 g/mol
LogP3.14
Rot. Bonds3

About 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid

4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid (PubChem CID 87641690) has the molecular formula C14H12BrClN2O4S and a molecular weight of 419.68 g/mol. Its IUPAC name is 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
PubChem CID87641690
Molecular FormulaC14H12BrClN2O4S
Molecular Weight419.68 g/mol
Exact Mass417.94
IUPAC Name4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid
SMILESNC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)/C=C/c1cccnc1
InChIInChI=1S/C7H5BrClNO.C7H7NO3S/c8-4-1-2-5(7(10)11)6(9)3-4;9-12(10,11)5-3-7-2-1-4-8-6-7/h1-3H,(H2,10,11);1-6H,(H,9,10,11)/b;5-3+
InChIKeyGMVPEUHSMSVHFQ-GWDXERMASA-N
XLogP3.14
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid?
The IUPAC name of 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid (CID 87641690) is 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid.
What is the SMILES notation for 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid?
The canonical SMILES for 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid is NC(=O)c1ccc(Br)cc1Cl.O=S(=O)(O)/C=C/c1cccnc1.
What is the InChIKey of 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid?
The InChIKey is GMVPEUHSMSVHFQ-GWDXERMASA-N. The full InChI is InChI=1S/C7H5BrClNO.C7H7NO3S/c8-4-1-2-5(7(10)11)6(9)3-4;9-12(10,11)5-3-7-2-1-4-8-6-7/h1-3H,(H2,10,11);1-6H,(H,9,10,11)/b;5-3+.
What are the key properties of 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid?
4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid has a molecular weight of 419.68 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chlorobenzamide;(E)-2-pyridin-3-ylethenesulfonic acid is sourced from PubChem (CID 87641690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).