methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate

C21H26N2O5S — CID 55513252

IUPACmethyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-16(2)22-29(26,27)19-11-9-18(10-12-19)21(25)23(14-13-20(24)28-3)15-17-7-5-4-6-8-17/h4-12,16,22H,13-15H2,1-3H3
InChIKeyYWYUPKPLDGNMCQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.58
Rot. Bonds9

About methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate

methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate (PubChem CID 55513252) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
PubChem CID55513252
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Namemethyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1
InChIInChI=1S/C21H26N2O5S/c1-16(2)22-29(26,27)19-11-9-18(10-12-19)21(25)23(14-13-20(24)28-3)15-17-7-5-4-6-8-17/h4-12,16,22H,13-15H2,1-3H3
InChIKeyYWYUPKPLDGNMCQ-UHFFFAOYSA-N
XLogP2.58
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[benzyl-[4-[(4-ethoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
CID 55513753
methyl 3-[benzyl-[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513170
N-ethyl-N-[(3-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 27861535
methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55512838
methyl 3-[benzyl-[2-chloro-5-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513995
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
N-benzyl-4-[(4-ethoxyphenyl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 27826829
methyl 2-[benzyl-[4-(diethylcarbamoyl)phenyl]sulfonylamino]acetate
CID 47956024
N-benzyl-4-propan-2-ylsulfonyl-N-propylbenzamide
CID 55754629
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
N,N-dibenzyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1252923
(2S)-2-(benzenesulfonamido)-N,N-dibenzylpropanamide
CID 41330771

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate (CID 55513252) is methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)NC(C)C)cc1.
What is the InChIKey of methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
The InChIKey is YWYUPKPLDGNMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-16(2)22-29(26,27)19-11-9-18(10-12-19)21(25)23(14-13-20(24)28-3)15-17-7-5-4-6-8-17/h4-12,16,22H,13-15H2,1-3H3.
What are the key properties of methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate?
methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate has a molecular weight of 418.52 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 55513252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).