[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

C27H30N2O6S — CID 2574935

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)c2)cc1
InChIInChI=1S/C27H30N2O6S/c1-20(2)29(18-21-9-6-5-7-10-21)26(30)19-35-27(31)22-11-8-12-25(17-22)36(32,33)28(3)23-13-15-24(34-4)16-14-23/h5-17,20H,18-19H2,1-4H3
InChIKeyPMLDFVONSZPQLL-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.11
Rot. Bonds10

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (PubChem CID 2574935) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
PubChem CID2574935
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
SMILESCOc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)c2)cc1
InChIInChI=1S/C27H30N2O6S/c1-20(2)29(18-21-9-6-5-7-10-21)26(30)19-35-27(31)22-11-8-12-25(17-22)36(32,33)28(3)23-13-15-24(34-4)16-14-23/h5-17,20H,18-19H2,1-4H3
InChIKeyPMLDFVONSZPQLL-UHFFFAOYSA-N
XLogP4.11
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2419733
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2407936
(3,3-dimethyl-2-oxobutyl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598663
propan-2-yl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 18098378
methyl 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 8871525
N-(3-aminobutyl)-3-[(4-methoxyphenyl)-methylsulfamoyl]benzamide
CID 119497549
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-phenoxybenzoate
CID 2511443
(1-amino-1-oxopropan-2-yl) 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 4802055
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586329
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 2586374
[2-(cyclopropylamino)-2-oxoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598669
[(1R)-1-cyanoethyl] 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoate
CID 2598645

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate (CID 2574935) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)OCC(=O)N(Cc3ccccc3)C(C)C)c2)cc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
The InChIKey is PMLDFVONSZPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-20(2)29(18-21-9-6-5-7-10-21)26(30)19-35-27(31)22-11-8-12-25(17-22)36(32,33)28(3)23-13-15-24(34-4)16-14-23/h5-17,20H,18-19H2,1-4H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate has a molecular weight of 510.61 g/mol, XLogP of 4.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 3-[(4-methoxyphenyl)-methylsulfamoyl]benzoate is sourced from PubChem (CID 2574935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).