ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate

C24H25NO4S — CID 5012809

IUPACethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO4S/c1-3-29-24(26)22-13-11-21(12-14-22)18-25(17-20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16H,3,17-18H2,1-2H3
InChIKeyRUBNEWPXVATQID-UHFFFAOYSA-N
MW423.53 g/mol
LogP4.56
Rot. Bonds8

About ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate (PubChem CID 5012809) has the molecular formula C24H25NO4S and a molecular weight of 423.53 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate
PubChem CID5012809
Molecular FormulaC24H25NO4S
Molecular Weight423.53 g/mol
Exact Mass423.15
IUPAC Nameethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H25NO4S/c1-3-29-24(26)22-13-11-21(12-14-22)18-25(17-20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16H,3,17-18H2,1-2H3
InChIKeyRUBNEWPXVATQID-UHFFFAOYSA-N
XLogP4.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dibenzylsulfamoyl)benzoic Acid
CID 4552362
(4-Methoxycarbonylphenyl)methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 16290446
methyl 4-(1,3-dihydro-2H-isoindol-2-ylsulfonyl)benzoate
CID 4916052
Ethyl 4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylbenzoate
CID 23605217
ethyl 4-[(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)methyl]benzoate
CID 2951760
4-(Benzyl(methyl)sulfamoyl)benzoic acid
CID 2049578
4-(Azepane-1-sulfonyl)-benzoic acid methyl ester
CID 648590
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
4-[Cyclohexyl-(4-fluoro-benzyl)-sulfamoyl]-benzoic acid
CID 1169529
[2-(Benzylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2357803
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2433703

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate (CID 5012809) is ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate?
The InChIKey is RUBNEWPXVATQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4S/c1-3-29-24(26)22-13-11-21(12-14-22)18-25(17-20-7-5-4-6-8-20)30(27,28)23-15-9-19(2)10-16-23/h4-16H,3,17-18H2,1-2H3.
What are the key properties of ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate has a molecular weight of 423.53 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl-(4-methylphenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 5012809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).