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

C10H11BrClFN2O4S — CID 103077410

IUPACmethyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C10H11BrClFN2O4S/c1-4(10(16)19-2)15-20(17,18)6-3-5(12)7(11)9(14)8(6)13/h3-4,15H,14H2,1-2H3
InChIKeyFHJIWARKIZSXOK-UHFFFAOYSA-N
MW389.63 g/mol
LogP1.66
Rot. Bonds4

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

methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate (PubChem CID 103077410) has the molecular formula C10H11BrClFN2O4S and a molecular weight of 389.63 g/mol. Its IUPAC name is methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
PubChem CID103077410
Molecular FormulaC10H11BrClFN2O4S
Molecular Weight389.63 g/mol
Exact Mass387.93
IUPAC Namemethyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
SMILESCOC(=O)C(C)NS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C10H11BrClFN2O4S/c1-4(10(16)19-2)15-20(17,18)6-3-5(12)7(11)9(14)8(6)13/h3-4,15H,14H2,1-2H3
InChIKeyFHJIWARKIZSXOK-UHFFFAOYSA-N
XLogP1.66
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 51.66
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]propanamide
CID 103077289
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N,N-dimethylpropanamide
CID 103077310
3-amino-4-bromo-N-but-3-en-2-yl-5-chloro-2-fluorobenzenesulfonamide
CID 103077680
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 61496306
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
methyl 2-[(5-amino-2-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 80646487
5-bromo-2-fluoro-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 43714240
3-amino-4-bromo-5-chloro-2-fluoro-N-heptan-2-ylbenzenesulfonamide
CID 103077309
methyl 2-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491644
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164884
3-amino-4-bromo-5-chloro-2-fluoro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 103077280

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate (CID 103077410) is methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate is COC(=O)C(C)NS(=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]propanoate?
The InChIKey is FHJIWARKIZSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClFN2O4S/c1-4(10(16)19-2)15-20(17,18)6-3-5(12)7(11)9(14)8(6)13/h3-4,15H,14H2,1-2H3.
What are the key properties of methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate?
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 389.63 g/mol, XLogP of 1.66, 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]propanoate is sourced from PubChem (CID 103077410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).