methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate

C13H15F2NO5S — CID 9404633

IUPACmethyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H15F2NO5S/c1-21-11(17)3-2-8-16-12(18)9-4-6-10(7-5-9)22(19,20)13(14)15/h4-7,13H,2-3,8H2,1H3,(H,16,18)
InChIKeyGATAAYBDFNHFID-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.37
Rot. Bonds7

About methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate

methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate (PubChem CID 9404633) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate
PubChem CID9404633
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Namemethyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C13H15F2NO5S/c1-21-11(17)3-2-8-16-12(18)9-4-6-10(7-5-9)22(19,20)13(14)15/h4-7,13H,2-3,8H2,1H3,(H,16,18)
InChIKeyGATAAYBDFNHFID-UHFFFAOYSA-N
XLogP1.37
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]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 6-[(4-sulfamoylbenzoyl)amino]hexanoate
CID 25181352
4-(difluoromethylsulfonyl)-N-(3-phenylpropyl)benzamide
CID 2446042
methyl 4-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]butanoate
CID 8698092
methyl 4-benzamidobutanoate
CID 13197711
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(difluoromethylsulfonyl)benzamide
CID 51152969
4-(difluoromethylsulfonyl)benzohydrazide
CID 703325
methyl 7-[(4-acetylbenzoyl)amino]heptanoate
CID 163207825
methyl 4-[[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]butanoate
CID 18109760
4-(difluoromethylsulfonyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9050026
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]propanoate
CID 26635200
ethyl 4-[4-(difluoromethylsulfonyl)anilino]butanoate
CID 64579141
4-(difluoromethylsulfonyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 8511792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate?
The IUPAC name of methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate (CID 9404633) is methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate is COC(=O)CCCNC(=O)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate?
The InChIKey is GATAAYBDFNHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c1-21-11(17)3-2-8-16-12(18)9-4-6-10(7-5-9)22(19,20)13(14)15/h4-7,13H,2-3,8H2,1H3,(H,16,18).
What are the key properties of methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate?
methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate has a molecular weight of 335.33 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(difluoromethylsulfonyl)benzoyl]amino]butanoate is sourced from PubChem (CID 9404633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).