methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate

C25H26N2O5S — CID 24516849

IUPACmethyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-17-9-12-21(15-18(17)2)27-33(30,31)22-13-10-20(11-14-22)25(29)26-23(16-24(28)32-3)19-7-5-4-6-8-19/h4-15,23,27H,16H2,1-3H3,(H,26,29)
InChIKeyULMGXNYXXACSCX-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.14
Rot. Bonds8

About methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate

methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate (PubChem CID 24516849) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate
PubChem CID24516849
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namemethyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-17-9-12-21(15-18(17)2)27-33(30,31)22-13-10-20(11-14-22)25(29)26-23(16-24(28)32-3)19-7-5-4-6-8-19/h4-15,23,27H,16H2,1-3H3,(H,26,29)
InChIKeyULMGXNYXXACSCX-UHFFFAOYSA-N
XLogP4.14
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate
CID 46637636
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
4-chloro-3-[(3,4-dimethylphenyl)sulfamoyl]-N-[(1R)-1-phenylpropyl]benzamide
CID 94012391
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
4-[(3,4-dimethylphenyl)sulfamoyl]-N-[(2-methoxyphenyl)methyl]benzamide
CID 26775951
methyl 3-(4-chlorophenyl)-3-[[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55439645
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl 3-[[5-(diethylsulfamoyl)-2-methylbenzoyl]amino]-3-phenylpropanoate
CID 17483777
4-(benzenesulfonamido)-N-[1-(2-methylphenyl)propyl]benzamide
CID 132663227
3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-[4-(phenylsulfamoyl)phenyl]benzamide
CID 126415351
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 26593901

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate (CID 24516849) is methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)c1ccc(S(=O)(=O)Nc2ccc(C)c(C)c2)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is ULMGXNYXXACSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-9-12-21(15-18(17)2)27-33(30,31)22-13-10-20(11-14-22)25(29)26-23(16-24(28)32-3)19-7-5-4-6-8-19/h4-15,23,27H,16H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate?
methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 466.56 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(3,4-dimethylphenyl)sulfamoyl]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24516849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).