[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate

C17H16ClFN2O5S — CID 7898094

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)C(N)=O
InChIInChI=1S/C17H16ClFN2O5S/c1-10(16(20)22)26-17(23)12-4-2-11(3-5-12)9-21-27(24,25)13-6-7-15(19)14(18)8-13/h2-8,10,21H,9H2,1H3,(H2,20,22)/t10-/m0/s1
InChIKeyUZCHMBCNKKUAET-JTQLQIEISA-N
MW414.84 g/mol
LogP1.99
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate (PubChem CID 7898094) has the molecular formula C17H16ClFN2O5S and a molecular weight of 414.84 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
PubChem CID7898094
Molecular FormulaC17H16ClFN2O5S
Molecular Weight414.84 g/mol
Exact Mass414.05
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate
SMILESC[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)C(N)=O
InChIInChI=1S/C17H16ClFN2O5S/c1-10(16(20)22)26-17(23)12-4-2-11(3-5-12)9-21-27(24,25)13-6-7-15(19)14(18)8-13/h2-8,10,21H,9H2,1H3,(H2,20,22)/t10-/m0/s1
InChIKeyUZCHMBCNKKUAET-JTQLQIEISA-N
XLogP1.99
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.84
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate 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

3-chloro-N-[(4-chlorophenyl)methyl]-4-fluorobenzenesulfonamide
CID 26945724
(1-amino-1-oxopropan-2-yl) 3-(benzylsulfamoyl)benzoate
CID 42900603
3-chloro-4-fluoro-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 25039269
4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]-N-(3-methoxypropyl)benzamide
CID 17480377
3-chloro-4-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]benzenesulfonamide
CID 24581072
3-chloro-4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43502351
3-amino-4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 62539057
4-amino-3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]benzenesulfonamide
CID 115330027
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601561
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-[[(3,4-dimethylphenyl)sulfonylamino]methyl]benzoate
CID 8601559
(1-amino-1-oxopropan-2-yl) 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 46794901
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate (CID 7898094) is [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate is C[C@H](OC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is UZCHMBCNKKUAET-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClFN2O5S/c1-10(16(20)22)26-17(23)12-4-2-11(3-5-12)9-21-27(24,25)13-6-7-15(19)14(18)8-13/h2-8,10,21H,9H2,1H3,(H2,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 414.84 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 4-[[(3-chloro-4-fluorophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 7898094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).