methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate

C13H19FN2O4S — CID 116791607

IUPACmethyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H19FN2O4S/c1-9-11(14)7-10(8-12(9)15)21(18,19)16(2)6-4-5-13(17)20-3/h7-8H,4-6,15H2,1-3H3
InChIKeyXBBQEHGPBPXFAI-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.29
Rot. Bonds6

About methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate

methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate (PubChem CID 116791607) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
PubChem CID116791607
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C13H19FN2O4S/c1-9-11(14)7-10(8-12(9)15)21(18,19)16(2)6-4-5-13(17)20-3/h7-8H,4-6,15H2,1-3H3
InChIKeyXBBQEHGPBPXFAI-UHFFFAOYSA-N
XLogP1.29
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]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

methyl 4-[(3,5-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715418
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317
methyl 4-[(2,6-difluorophenyl)sulfonyl-methylamino]butanoate
CID 60715440
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 116791527
methyl 4-[(4-methoxyphenyl)sulfonyl-methylamino]butanoate
CID 60712386
methyl 4-[(2-amino-4-bromophenyl)sulfonyl-methylamino]butanoate
CID 61105145
methyl 4-[(2,4-dimethylphenyl)sulfonyl-methylamino]butanoate
CID 60715387
methyl 4-[(4-ethoxyphenyl)sulfonyl-methylamino]butanoate
CID 60715335
3-amino-5-fluoro-N-(1-methoxypropan-2-yl)-N,4-dimethylbenzenesulfonamide
CID 116791621

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate (CID 116791607) is methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate is COC(=O)CCCN(C)S(=O)(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate?
The InChIKey is XBBQEHGPBPXFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-9-11(14)7-10(8-12(9)15)21(18,19)16(2)6-4-5-13(17)20-3/h7-8H,4-6,15H2,1-3H3.
What are the key properties of methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate?
methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate has a molecular weight of 318.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]butanoate is sourced from PubChem (CID 116791607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).