methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate

C27H30N2O5S — CID 171354426

IUPACmethyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)c2cccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)29-35(32,33)24-11-6-5-10-23(24)20-8-7-9-21(18-20)26(31)28-22-15-12-19(13-16-22)14-17-25(30)34-4/h5-13,15-16,18,29H,14,17H2,1-4H3,(H,28,31)
InChIKeyPTMVFGZNBBNSQF-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.79
Rot. Bonds8

About methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate

methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate (PubChem CID 171354426) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate
PubChem CID171354426
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Namemethyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)c2cccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)c2)cc1
InChIInChI=1S/C27H30N2O5S/c1-27(2,3)29-35(32,33)24-11-6-5-10-23(24)20-8-7-9-21(18-20)26(31)28-22-15-12-19(13-16-22)14-17-25(30)34-4/h5-13,15-16,18,29H,14,17H2,1-4H3,(H,28,31)
InChIKeyPTMVFGZNBBNSQF-UHFFFAOYSA-N
XLogP4.79
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate (CID 171354426) is methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)c2cccc(-c3ccccc3S(=O)(=O)NC(C)(C)C)c2)cc1.
What is the InChIKey of methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate?
The InChIKey is PTMVFGZNBBNSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-27(2,3)29-35(32,33)24-11-6-5-10-23(24)20-8-7-9-21(18-20)26(31)28-22-15-12-19(13-16-22)14-17-25(30)34-4/h5-13,15-16,18,29H,14,17H2,1-4H3,(H,28,31).
What are the key properties of methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate?
methyl 3-[4-[[3-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate has a molecular weight of 494.61 g/mol, XLogP of 4.79, 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-[2-(tert-butylsulfamoyl)phenyl]benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 171354426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).