[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C26H26N2O5S — CID 2595869

IUPAC[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C26H26N2O5S/c1-4-18-28(23-15-9-6-10-16-23)34(31,32)24-17-11-12-21(19-24)26(30)33-20(2)25(29)27(3)22-13-7-5-8-14-22/h4-17,19-20H,1,18H2,2-3H3/t20-/m0/s1
InChIKeyPZJOPUSOBTYAIU-FQEVSTJZSA-N
MW478.57 g/mol
LogP4.28
Rot. Bonds9

About [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 2595869) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID2595869
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C26H26N2O5S/c1-4-18-28(23-15-9-6-10-16-23)34(31,32)24-17-11-12-21(19-24)26(30)33-20(2)25(29)27(3)22-13-7-5-8-14-22/h4-17,19-20H,1,18H2,2-3H3/t20-/m0/s1
InChIKeyPZJOPUSOBTYAIU-FQEVSTJZSA-N
XLogP4.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]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

[(2R)-1-oxo-1-phenylpropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609446
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-methylsulfonylbenzoate
CID 2528641
[(2R)-3-oxobutan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 30047508
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2609494
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
[(2S)-1-amino-1-oxopropan-2-yl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2550254
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
(4-benzoylphenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 3263241
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2595774
[(2S)-1-amino-1-oxopropan-2-yl] 3-[butyl(phenyl)sulfamoyl]benzoate
CID 2577928
(4-chlorophenyl) 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2667184
3-oxobutan-2-yl 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 18286020

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 2595869) is [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is PZJOPUSOBTYAIU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-18-28(23-15-9-6-10-16-23)34(31,32)24-17-11-12-21(19-24)26(30)33-20(2)25(29)27(3)22-13-7-5-8-14-22/h4-17,19-20H,1,18H2,2-3H3/t20-/m0/s1.
What are the key properties of [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 478.57 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 2595869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).