N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide

C24H22BrClN4O4S — CID 2275284

IUPACN-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide
SMILESC=C(NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H22BrClN4O4S/c1-16(17-7-6-10-20(14-17)27-24(32)18-8-5-9-19(26)13-18)28-29-23(31)15-30(35(2,33)34)22-12-4-3-11-21(22)25/h3-14,28H,1,15H2,2H3,(H,27,32)(H,29,31)
InChIKeyNIYPMPQFNXQGNE-UHFFFAOYSA-N
MW577.89 g/mol
LogP4.41
Rot. Bonds9

About N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide

N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide (PubChem CID 2275284) has the molecular formula C24H22BrClN4O4S and a molecular weight of 577.89 g/mol. Its IUPAC name is N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide
PubChem CID2275284
Molecular FormulaC24H22BrClN4O4S
Molecular Weight577.89 g/mol
Exact Mass576.02
IUPAC NameN-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide
SMILESC=C(NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H22BrClN4O4S/c1-16(17-7-6-10-20(14-17)27-24(32)18-8-5-9-19(26)13-18)28-29-23(31)15-30(35(2,33)34)22-12-4-3-11-21(22)25/h3-14,28H,1,15H2,2H3,(H,27,32)(H,29,31)
InChIKeyNIYPMPQFNXQGNE-UHFFFAOYSA-N
XLogP4.41
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.89
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide (CID 2275284) is N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide is C=C(NNC(=O)CN(c1ccccc1Br)S(C)(=O)=O)c1cccc(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide?
The InChIKey is NIYPMPQFNXQGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O4S/c1-16(17-7-6-10-20(14-17)27-24(32)18-8-5-9-19(26)13-18)28-29-23(31)15-30(35(2,33)34)22-12-4-3-11-21(22)25/h3-14,28H,1,15H2,2H3,(H,27,32)(H,29,31).
What are the key properties of N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide?
N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide has a molecular weight of 577.89 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinyl]ethenyl]phenyl]-3-chlorobenzamide is sourced from PubChem (CID 2275284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).