2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid

C17H16BrN3O5S — CID 92511372

IUPAC2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCN(CC(=O)N/N=C\c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O5S/c1-21(27(25,26)14-8-6-13(18)7-9-14)11-16(22)20-19-10-12-4-2-3-5-15(12)17(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b19-10-
InChIKeyUAXCOURPDZCKKE-GRSHGNNSSA-N
MW454.30 g/mol
LogP1.92
Rot. Bonds7

About 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid

2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 92511372) has the molecular formula C17H16BrN3O5S and a molecular weight of 454.30 g/mol. Its IUPAC name is 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID92511372
Molecular FormulaC17H16BrN3O5S
Molecular Weight454.30 g/mol
Exact Mass453.00
IUPAC Name2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCN(CC(=O)N/N=C\c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN3O5S/c1-21(27(25,26)14-8-6-13(18)7-9-14)11-16(22)20-19-10-12-4-2-3-5-15(12)17(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b19-10-
InChIKeyUAXCOURPDZCKKE-GRSHGNNSSA-N
XLogP1.92
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 ≤ 51.92
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-[[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3337037
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(2-methoxyphenyl)methylideneamino]acetamide
CID 92511389
2-[(Z)-[[2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126027579
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 92511368
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 92513101
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 92511401
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135679438
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136918340
2-[benzenesulfonyl(methyl)amino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 25162948
N-(benzylideneamino)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 3423617
N-[(E)-(2-iodophenyl)methylideneamino]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 55351543
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(Z)-(2-methylphenyl)methylideneamino]acetamide
CID 9174614

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid (CID 92511372) is 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid is CN(CC(=O)N/N=C\c1ccccc1C(=O)O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is UAXCOURPDZCKKE-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H16BrN3O5S/c1-21(27(25,26)14-8-6-13(18)7-9-14)11-16(22)20-19-10-12-4-2-3-5-15(12)17(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b19-10-.
What are the key properties of 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 454.30 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 92511372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).