methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate

C19H22N2O5S — CID 112999988

IUPACmethyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-19(23)16-9-11-17(12-10-16)21-18(22)14-20-27(24,25)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H,21,22)
InChIKeyFSTQYOIEJZZJKX-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.96
Rot. Bonds9

About methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate

methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate (PubChem CID 112999988) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate
PubChem CID112999988
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CNS(=O)(=O)CCCc2ccccc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-19(23)16-9-11-17(12-10-16)21-18(22)14-20-27(24,25)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H,21,22)
InChIKeyFSTQYOIEJZZJKX-UHFFFAOYSA-N
XLogP1.96
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]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

N-(3-chlorophenyl)-2-(3-phenylpropylsulfonylamino)acetamide
CID 112997895
N-(1,3-benzodioxol-5-yl)-2-(3-phenylpropylsulfonylamino)acetamide
CID 110370518
N-(2,4-dimethoxyphenyl)-2-(3-phenylpropylsulfonylamino)acetamide
CID 112999271
methyl 4-[[2-[3-(3-phenylpropoxy)anilino]acetyl]amino]benzoate
CID 54828126
methyl 4-[[methyl(3-phenylpropyl)carbamoyl]amino]benzoate
CID 47039832
methyl 4-[[2-(3-phenylpropanoyloxy)acetyl]amino]benzoate
CID 7654687
ethyl 4-[[2-(3-phenylpropanoylamino)acetyl]amino]benzoate
CID 113000783
2-(butylsulfonylamino)-N-(3-phenylpropyl)acetamide
CID 112994808
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
methyl 4-[[2-[(3-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 112999985
methyl 4-(2-phenylethylamino)benzoate
CID 43217242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate (CID 112999988) is methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CNS(=O)(=O)CCCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate?
The InChIKey is FSTQYOIEJZZJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-19(23)16-9-11-17(12-10-16)21-18(22)14-20-27(24,25)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,20H,5,8,13-14H2,1H3,(H,21,22).
What are the key properties of methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate?
methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-phenylpropylsulfonylamino)acetyl]amino]benzoate is sourced from PubChem (CID 112999988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).