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

C12H16ClFN2O4S — CID 61112475

IUPACmethyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C12H16ClFN2O4S/c1-6(2)11(12(17)20-3)16-21(18,19)10-5-9(15)8(14)4-7(10)13/h4-6,11,16H,15H2,1-3H3
InChIKeyDCFNKOPIBODJNP-UHFFFAOYSA-N
MW338.79 g/mol
LogP1.54
Rot. Bonds5

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

methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 61112475) has the molecular formula C12H16ClFN2O4S and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
PubChem CID61112475
Molecular FormulaC12H16ClFN2O4S
Molecular Weight338.79 g/mol
Exact Mass338.05
IUPAC Namemethyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cc(N)c(F)cc1Cl)C(C)C
InChIInChI=1S/C12H16ClFN2O4S/c1-6(2)11(12(17)20-3)16-21(18,19)10-5-9(15)8(14)4-7(10)13/h4-6,11,16H,15H2,1-3H3
InChIKeyDCFNKOPIBODJNP-UHFFFAOYSA-N
XLogP1.54
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate 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

methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]propanoate
CID 61496306
2-[(5-amino-4-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343847
methyl 2-[(3-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 43452042
5-amino-2-chloro-4-fluoro-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 61112854
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001
methyl 2-(5-amino-2-chloro-4-fluorophenyl)sulfanyl-3-methylbutanoate
CID 139689898
methyl (2S)-2-[(5-chloro-6-oxo-1H-pyridin-3-yl)sulfonylamino]-3-methylbutanoate
CID 64607131
5-amino-2-chloro-N-[2-(dimethylamino)propyl]-4-fluorobenzenesulfonamide
CID 61127828
5-amino-2-chloro-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 61113694
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037
5-amino-2-chloro-N-(2,2-dimethylpropyl)-4-fluorobenzenesulfonamide
CID 61165880
2-[(2-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343791

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate (CID 61112475) is methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1cc(N)c(F)cc1Cl)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is DCFNKOPIBODJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O4S/c1-6(2)11(12(17)20-3)16-21(18,19)10-5-9(15)8(14)4-7(10)13/h4-6,11,16H,15H2,1-3H3.
What are the key properties of methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 338.79 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-2-chloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 61112475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).