[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

C25H25N3O6S — CID 46668615

IUPAC[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O6S/c1-17-12-14-21(15-13-17)28(3)35(32,33)22-11-7-8-19(16-22)24(30)34-18(2)23(29)27-25(31)26-20-9-5-4-6-10-20/h4-16,18H,1-3H3,(H2,26,27,29,31)
InChIKeyQNNMWKXMBCEAOZ-UHFFFAOYSA-N
MW495.56 g/mol
LogP3.71
Rot. Bonds7

About [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate

[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (PubChem CID 46668615) has the molecular formula C25H25N3O6S and a molecular weight of 495.56 g/mol. Its IUPAC name is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
PubChem CID46668615
Molecular FormulaC25H25N3O6S
Molecular Weight495.56 g/mol
Exact Mass495.15
IUPAC Name[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(=O)Nc3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O6S/c1-17-12-14-21(15-13-17)28(3)35(32,33)22-11-7-8-19(16-22)24(30)34-18(2)23(29)27-25(31)26-20-9-5-4-6-10-20/h4-16,18H,1-3H3,(H2,26,27,29,31)
InChIKeyQNNMWKXMBCEAOZ-UHFFFAOYSA-N
XLogP3.71
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)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

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604574
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577637
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 42970514
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2675190
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 55366889
(1-anilino-1-oxopropan-2-yl) 3-[methoxy(methyl)sulfamoyl]benzoate
CID 18199659
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55480575
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604568
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 2604571
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46629857
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(furan-2-ylmethylsulfamoyl)benzoate
CID 46668074

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate (CID 46668615) is [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OC(C)C(=O)NC(=O)Nc3ccccc3)c2)cc1.
What is the InChIKey of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
The InChIKey is QNNMWKXMBCEAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S/c1-17-12-14-21(15-13-17)28(3)35(32,33)22-11-7-8-19(16-22)24(30)34-18(2)23(29)27-25(31)26-20-9-5-4-6-10-20/h4-16,18H,1-3H3,(H2,26,27,29,31).
What are the key properties of [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate?
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate has a molecular weight of 495.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 46668615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).