4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

C17H16BrN3O5S — CID 43879731

IUPAC4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O5S/c1-27(25,26)21(15-4-2-3-14(18)9-15)11-16(22)20-19-10-12-5-7-13(8-6-12)17(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b19-10+
InChIKeyRDXOATZCUBDTCP-VXLYETTFSA-N
MW454.30 g/mol
LogP2.06
Rot. Bonds7

About 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 43879731) has the molecular formula C17H16BrN3O5S and a molecular weight of 454.30 g/mol. Its IUPAC name is 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID43879731
Molecular FormulaC17H16BrN3O5S
Molecular Weight454.30 g/mol
Exact Mass453.00
IUPAC Name4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCS(=O)(=O)N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O5S/c1-27(25,26)21(15-4-2-3-14(18)9-15)11-16(22)20-19-10-12-5-7-13(8-6-12)17(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b19-10+
InChIKeyRDXOATZCUBDTCP-VXLYETTFSA-N
XLogP2.06
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
CID 28589140
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]acetamide
CID 28589191
2-(3-bromo-N-methylsulfonylanilino)-N-[(E)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 43879695
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
N-[(4-tert-butylphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 2467181
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 28589040
2-(3-fluoro-N-methylsulfonylanilino)-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 126133396
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
[4-[(Z)-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126135462
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2-(3-fluoro-N-methylsulfonylanilino)acetamide
CID 126119788
2-(3-bromo-N-methylsulfonylanilino)-N-(4-bromophenyl)acetamide
CID 30168807
2-(3-bromo-N-methylsulfonylanilino)-N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 98059487

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid (CID 43879731) is 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is CS(=O)(=O)N(CC(=O)N/N=C/c1ccc(C(=O)O)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is RDXOATZCUBDTCP-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16BrN3O5S/c1-27(25,26)21(15-4-2-3-14(18)9-15)11-16(22)20-19-10-12-5-7-13(8-6-12)17(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b19-10+.
What are the key properties of 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 454.30 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 43879731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).