ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate

C33H34N2O6S — CID 68507721

IUPACethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
SMILESCCOC(=O)c1ccc(CCCC(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C33H34N2O6S/c1-3-35(28-14-6-5-7-15-28)32(37)30(16-10-11-24-17-19-26(20-18-24)33(38)41-4-2)31(36)34-42(39,40)29-22-21-25-12-8-9-13-27(25)23-29/h5-9,12-15,17-23,30H,3-4,10-11,16H2,1-2H3,(H,34,36)
InChIKeyXGFWPFWNNZIQNC-UHFFFAOYSA-N
MW586.71 g/mol
LogP5.51
Rot. Bonds12

About ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate

ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate (PubChem CID 68507721) has the molecular formula C33H34N2O6S and a molecular weight of 586.71 g/mol. Its IUPAC name is ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
PubChem CID68507721
Molecular FormulaC33H34N2O6S
Molecular Weight586.71 g/mol
Exact Mass586.21
IUPAC Nameethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate
SMILESCCOC(=O)c1ccc(CCCC(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC)c2ccccc2)cc1
InChIInChI=1S/C33H34N2O6S/c1-3-35(28-14-6-5-7-15-28)32(37)30(16-10-11-24-17-19-26(20-18-24)33(38)41-4-2)31(36)34-42(39,40)29-22-21-25-12-8-9-13-27(25)23-29/h5-9,12-15,17-23,30H,3-4,10-11,16H2,1-2H3,(H,34,36)
InChIKeyXGFWPFWNNZIQNC-UHFFFAOYSA-N
XLogP5.51
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.71
LogP ≤ 55.51
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

methyl 4-[2-[ethyl(phenyl)carbamoyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropyl]benzoate
CID 68508587
2-(2-cyanoethyl)-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508393
2-[(4-amino-3-methoxyphenyl)methyl]-N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenylpropanediamide
CID 68508297
N-ethyl-N'-naphthalen-2-ylsulfonyl-N-phenyl-2-[3-(4-phenylphenyl)prop-2-enyl]propanediamide
CID 68510321
2-[3-[4-[(2-amino-6-fluorobenzoyl)amino]phenyl]propyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507261
[2-(N-ethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507754
ethyl 4-cyano-2-(naphthalen-2-ylsulfonylcarbamoyl)butanoate
CID 68510229
N,N-diethyl-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68507850
[2-(N-ethylanilino)-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2512714
ethyl 4-[(N-phenylanilino)sulfamoyl]benzoate
CID 2405740
(2S)-2-[[4-[(2-amino-5-methylbenzoyl)amino]phenyl]methyl]-N,N-diethyl-N'-naphthalen-2-ylsulfonylpropanediamide
CID 25155945
N,N-diethyl-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68504043

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate?
The IUPAC name of ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate (CID 68507721) is ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate?
The canonical SMILES for ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate is CCOC(=O)c1ccc(CCCC(C(=O)NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate?
The InChIKey is XGFWPFWNNZIQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6S/c1-3-35(28-14-6-5-7-15-28)32(37)30(16-10-11-24-17-19-26(20-18-24)33(38)41-4-2)31(36)34-42(39,40)29-22-21-25-12-8-9-13-27(25)23-29/h5-9,12-15,17-23,30H,3-4,10-11,16H2,1-2H3,(H,34,36).
What are the key properties of ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate?
ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate has a molecular weight of 586.71 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[ethyl(phenyl)carbamoyl]-5-(naphthalen-2-ylsulfonylamino)-5-oxopentyl]benzoate is sourced from PubChem (CID 68507721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).