2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid

C21H17BrClN3O7S2 — CID 171133835

IUPAC2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid
SMILESCOc1ccc(C=NNC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)s2)c(OCC(=O)O)c1
InChIInChI=1S/C21H17BrClN3O7S2/c1-32-14-4-2-12(17(9-14)33-11-19(27)28)10-24-25-21(29)15-8-13(22)3-5-16(15)26-35(30,31)20-7-6-18(23)34-20/h2-10,26H,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyNFAQZQKOXMSTAG-UHFFFAOYSA-N
MW602.87 g/mol
LogP4.20
Rot. Bonds10

About 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid

2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid (PubChem CID 171133835) has the molecular formula C21H17BrClN3O7S2 and a molecular weight of 602.87 g/mol. Its IUPAC name is 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid
PubChem CID171133835
Molecular FormulaC21H17BrClN3O7S2
Molecular Weight602.87 g/mol
Exact Mass600.94
IUPAC Name2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid
SMILESCOc1ccc(C=NNC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)s2)c(OCC(=O)O)c1
InChIInChI=1S/C21H17BrClN3O7S2/c1-32-14-4-2-12(17(9-14)33-11-19(27)28)10-24-25-21(29)15-8-13(22)3-5-16(15)26-35(30,31)20-7-6-18(23)34-20/h2-10,26H,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyNFAQZQKOXMSTAG-UHFFFAOYSA-N
XLogP4.20
TPSA143.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.87
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(Z)-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]-5-methylbenzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 172923703
2-[1-[[[2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]naphthalen-2-yl]oxyacetic acid
CID 171133764
2-[4-methyl-2-[[[5-methyl-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 171133765
2-[2-[(Z)-[[5-fluoro-2-(thiophen-2-ylsulfonylamino)benzoyl]hydrazinylidene]methyl]-4-methylphenoxy]acetic acid
CID 172923713
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 6113425
2-[2-[[[3-[(2-methoxyphenyl)sulfamoyl]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 2325253
5-chloro-N-(2,4-dibromophenyl)thiophene-2-sulfonamide
CID 4845679
2-[4-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 21370779
N-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-chloro-6-methoxy-1-benzothiophene-2-carboxamide
CID 3613898
2-[4-bromo-2-[(E)-(carbamoylhydrazinylidene)methyl]phenoxy]acetic acid
CID 19617744
5-bromo-2-[(2,4-dimethoxyphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 46099797
2-[2-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 41168478

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid (CID 171133835) is 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid is COc1ccc(C=NNC(=O)c2cc(Br)ccc2NS(=O)(=O)c2ccc(Cl)s2)c(OCC(=O)O)c1.
What is the InChIKey of 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid?
The InChIKey is NFAQZQKOXMSTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3O7S2/c1-32-14-4-2-12(17(9-14)33-11-19(27)28)10-24-25-21(29)15-8-13(22)3-5-16(15)26-35(30,31)20-7-6-18(23)34-20/h2-10,26H,11H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid?
2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid has a molecular weight of 602.87 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[5-bromo-2-[(5-chlorothiophen-2-yl)sulfonylamino]benzoyl]hydrazinylidene]methyl]-5-methoxyphenoxy]acetic acid is sourced from PubChem (CID 171133835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).