ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate

C13H19FN2O4S — CID 79901838

IUPACethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C13H19FN2O4S/c1-3-20-13(17)5-4-6-16-21(18,19)12-8-10(15)7-11(14)9(12)2/h7-8,16H,3-6,15H2,1-2H3
InChIKeyDPRXGBSGKLUHQS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.34
Rot. Bonds7

About ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate

ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate (PubChem CID 79901838) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
PubChem CID79901838
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Nameethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1cc(N)cc(F)c1C
InChIInChI=1S/C13H19FN2O4S/c1-3-20-13(17)5-4-6-16-21(18,19)12-8-10(15)7-11(14)9(12)2/h7-8,16H,3-6,15H2,1-2H3
InChIKeyDPRXGBSGKLUHQS-UHFFFAOYSA-N
XLogP1.34
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate 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

4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanamide
CID 79897336
5-amino-3-fluoro-2-methyl-N-propylbenzenesulfonamide
CID 79896105
2-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]ethyl carbamate
CID 83202378
5-amino-N-[3-(diethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79898608
5-amino-N-[3-(dimethylamino)propyl]-3-fluoro-2-methylbenzenesulfonamide
CID 79896277
5-amino-3-fluoro-2-methyl-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115515228
3-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanamide
CID 106274893
ethyl 3-[(2-amino-5-bromo-4-fluorophenyl)sulfonylamino]propanoate
CID 106491697
5-amino-3-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-methylbenzenesulfonamide
CID 106242638
5-amino-N-but-3-ynyl-3-fluoro-2-methylbenzenesulfonamide
CID 79896670
ethyl 4-[(4-chloro-2-methoxyphenyl)sulfonylamino]butanoate
CID 60716385
5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139792

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate (CID 79901838) is ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1cc(N)cc(F)c1C.
What is the InChIKey of ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate?
The InChIKey is DPRXGBSGKLUHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-3-20-13(17)5-4-6-16-21(18,19)12-8-10(15)7-11(14)9(12)2/h7-8,16H,3-6,15H2,1-2H3.
What are the key properties of ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate?
ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate has a molecular weight of 318.37 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-amino-3-fluoro-2-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 79901838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).