methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate

C9H9BrClFN2O4S — CID 103077167

IUPACmethyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C9H9BrClFN2O4S/c1-18-6(15)3-14-19(16,17)5-2-4(11)7(10)9(13)8(5)12/h2,14H,3,13H2,1H3
InChIKeyGSSZRUAMGJSEEG-UHFFFAOYSA-N
MW375.60 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate

methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate (PubChem CID 103077167) has the molecular formula C9H9BrClFN2O4S and a molecular weight of 375.60 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
PubChem CID103077167
Molecular FormulaC9H9BrClFN2O4S
Molecular Weight375.60 g/mol
Exact Mass373.91
IUPAC Namemethyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
SMILESCOC(=O)CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C9H9BrClFN2O4S/c1-18-6(15)3-14-19(16,17)5-2-4(11)7(10)9(13)8(5)12/h2,14H,3,13H2,1H3
InChIKeyGSSZRUAMGJSEEG-UHFFFAOYSA-N
XLogP1.28
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.60
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propylacetamide
CID 103077297
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164884
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
3-amino-4-bromo-5-chloro-N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-fluorobenzenesulfonamide
CID 103077618
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
methyl 2-[(2-amino-4-bromo-5-chloro-3-fluorobenzoyl)amino]acetate
CID 135283708
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanamide
CID 103077289
3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
CID 103077439

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate?
The IUPAC name of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate (CID 103077167) is methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate.
What is the SMILES notation for methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate?
The canonical SMILES for methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate is COC(=O)CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate?
The InChIKey is GSSZRUAMGJSEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClFN2O4S/c1-18-6(15)3-14-19(16,17)5-2-4(11)7(10)9(13)8(5)12/h2,14H,3,13H2,1H3.
What are the key properties of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate?
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate has a molecular weight of 375.60 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 103077167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).