methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate

C25H26N2O5S — CID 46637636

IUPACmethyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-17-12-13-18(2)23(14-17)33(30,31)27-21-11-7-10-20(15-21)25(29)26-22(16-24(28)32-3)19-8-5-4-6-9-19/h4-15,22,27H,16H2,1-3H3,(H,26,29)
InChIKeyZLNZGONIIMZXKV-UHFFFAOYSA-N
MW466.56 g/mol
LogP4.14
Rot. Bonds8

About methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate

methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate (PubChem CID 46637636) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate
PubChem CID46637636
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Namemethyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1)c1ccccc1
InChIInChI=1S/C25H26N2O5S/c1-17-12-13-18(2)23(14-17)33(30,31)27-21-11-7-10-20(15-21)25(29)26-22(16-24(28)32-3)19-8-5-4-6-9-19/h4-15,22,27H,16H2,1-3H3,(H,26,29)
InChIKeyZLNZGONIIMZXKV-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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate (CID 46637636) is methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)c1cccc(NS(=O)(=O)c2cc(C)ccc2C)c1)c1ccccc1.
What is the InChIKey of methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is ZLNZGONIIMZXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-17-12-13-18(2)23(14-17)33(30,31)27-21-11-7-10-20(15-21)25(29)26-22(16-24(28)32-3)19-8-5-4-6-9-19/h4-15,22,27H,16H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate?
methyl 3-[[3-[(2,5-dimethylphenyl)sulfonylamino]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-[[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46637636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).