(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate

C17H17F2NO4S — CID 87323131

IUPAC(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)OCCCC(N)=O)ccc1-c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO4S/c1-11-9-13(25(22,23)24-8-2-3-17(20)21)5-7-14(11)15-6-4-12(18)10-16(15)19/h4-7,9-10H,2-3,8H2,1H3,(H2,20,21)
InChIKeyHNJOWDILRFATRE-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.91
Rot. Bonds7

About (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate

(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate (PubChem CID 87323131) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate
PubChem CID87323131
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Name(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate
SMILESCc1cc(S(=O)(=O)OCCCC(N)=O)ccc1-c1ccc(F)cc1F
InChIInChI=1S/C17H17F2NO4S/c1-11-9-13(25(22,23)24-8-2-3-17(20)21)5-7-14(11)15-6-4-12(18)10-16(15)19/h4-7,9-10H,2-3,8H2,1H3,(H2,20,21)
InChIKeyHNJOWDILRFATRE-UHFFFAOYSA-N
XLogP2.91
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate?
The IUPAC name of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate (CID 87323131) is (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate.
What is the SMILES notation for (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate?
The canonical SMILES for (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate is Cc1cc(S(=O)(=O)OCCCC(N)=O)ccc1-c1ccc(F)cc1F.
What is the InChIKey of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate?
The InChIKey is HNJOWDILRFATRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c1-11-9-13(25(22,23)24-8-2-3-17(20)21)5-7-14(11)15-6-4-12(18)10-16(15)19/h4-7,9-10H,2-3,8H2,1H3,(H2,20,21).
What are the key properties of (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate?
(4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate has a molecular weight of 369.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 4-(2,4-difluorophenyl)-3-methylbenzenesulfonate is sourced from PubChem (CID 87323131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).