methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate

C30H28N2O6S — CID 68508587

IUPACmethyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
SMILESCCN(C(=O)C(Cc1ccc(C(=O)OC)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C30H28N2O6S/c1-3-32(25-11-5-4-6-12-25)29(34)27(19-21-13-15-23(16-14-21)30(35)38-2)28(33)31-39(36,37)26-18-17-22-9-7-8-10-24(22)20-26/h4-18,20,27H,3,19H2,1-2H3,(H,31,33)
InChIKeyDEGLBLRHVFOUME-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.34
Rot. Bonds9

About methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate

methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate (PubChem CID 68508587) has the molecular formula C30H28N2O6S and a molecular weight of 544.63 g/mol. Its IUPAC name is methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
PubChem CID68508587
Molecular FormulaC30H28N2O6S
Molecular Weight544.63 g/mol
Exact Mass544.17
IUPAC Namemethyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
SMILESCCN(C(=O)C(Cc1ccc(C(=O)OC)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C30H28N2O6S/c1-3-32(25-11-5-4-6-12-25)29(34)27(19-21-13-15-23(16-14-21)30(35)38-2)28(33)31-39(36,37)26-18-17-22-9-7-8-10-24(22)20-26/h4-18,20,27H,3,19H2,1-2H3,(H,31,33)
InChIKeyDEGLBLRHVFOUME-UHFFFAOYSA-N
XLogP4.34
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508297
ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
CID 68507721
2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508393
N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenyl-2-[3-(4-phenylphenyl)prop-2-enyl]propanediamide
CID 68510321
N,N-diethyl-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507850
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043
CID 68510403
CID 68510403
methyl 4-[(naphthalen-2-ylsulfonylamino)methyl]benzoate
CID 9324257
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
N,N-diethyl-2-[[4-[(1-methylcyclopropanecarbonyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68511558
4-[2-[ethyl(phenyl)carbamoyl]-3-oxo-3-[[(E)-2-phenylethenyl]sulfonylamino]propyl]benzoic acid
CID 68505367
2-[(4-aminophenyl)methyl]-N-ethyl-N-phenyl-N'-propylsulfonylpropanediamide
CID 68507620

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate (CID 68508587) is methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate is CCN(C(=O)C(Cc1ccc(C(=O)OC)cc1)C(=O)NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate?
The InChIKey is DEGLBLRHVFOUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6S/c1-3-32(25-11-5-4-6-12-25)29(34)27(19-21-13-15-23(16-14-21)30(35)38-2)28(33)31-39(36,37)26-18-17-22-9-7-8-10-24(22)20-26/h4-18,20,27H,3,19H2,1-2H3,(H,31,33).
What are the key properties of methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate?
methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate has a molecular weight of 544.63 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate is sourced from PubChem (CID 68508587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).