ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate

C27H33NO8S — CID 69309320

IUPACethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
SMILESCCOC(=O)CCCCCCC(C(C)=O)C(=O)c1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H33NO8S/c1-3-35-25(30)14-10-5-4-9-13-24(20(2)29)26(31)22-15-17-23(18-16-22)37(33,34)28-27(32)36-19-21-11-7-6-8-12-21/h6-8,11-12,15-18,24H,3-5,9-10,13-14,19H2,1-2H3,(H,28,32)
InChIKeyYATVROXQYUXIMV-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.59
Rot. Bonds15

About ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate

ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate (PubChem CID 69309320) has the molecular formula C27H33NO8S and a molecular weight of 531.63 g/mol. Its IUPAC name is ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate.

Molecular Properties

Compound Nameethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
PubChem CID69309320
Molecular FormulaC27H33NO8S
Molecular Weight531.63 g/mol
Exact Mass531.19
IUPAC Nameethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate
SMILESCCOC(=O)CCCCCCC(C(C)=O)C(=O)c1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H33NO8S/c1-3-35-25(30)14-10-5-4-9-13-24(20(2)29)26(31)22-15-17-23(18-16-22)37(33,34)28-27(32)36-19-21-11-7-6-8-12-21/h6-8,11-12,15-18,24H,3-5,9-10,13-14,19H2,1-2H3,(H,28,32)
InChIKeyYATVROXQYUXIMV-UHFFFAOYSA-N
XLogP4.59
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
ethyl 6-(3,4-dichlorobenzoyl)-7-oxooctanoate
CID 57444489
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
CID 67966725
CID 67966725
ethyl 7-oxo-6-(quinoline-6-carbonyl)octanoate
CID 57444495
1-O,1-O-dibenzyl 3-O-ethyl propane-1,1,3-tricarboxylate
CID 101179268
5-O-benzyl 1-O,1-O-diethyl 2-aminopentane-1,1,5-tricarboxylate
CID 174391048
ethyl N-(4-fluorophenyl)sulfonylcarbamate
CID 19693765
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 10506252
benzyl 12-oxotridecanoate
CID 21035822

Frequently Asked Questions

What is the IUPAC name of ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate?
The IUPAC name of ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate (CID 69309320) is ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate.
What is the SMILES notation for ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate?
The canonical SMILES for ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate is CCOC(=O)CCCCCCC(C(C)=O)C(=O)c1ccc(S(=O)(=O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate?
The InChIKey is YATVROXQYUXIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO8S/c1-3-35-25(30)14-10-5-4-9-13-24(20(2)29)26(31)22-15-17-23(18-16-22)37(33,34)28-27(32)36-19-21-11-7-6-8-12-21/h6-8,11-12,15-18,24H,3-5,9-10,13-14,19H2,1-2H3,(H,28,32).
What are the key properties of ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate?
ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate has a molecular weight of 531.63 g/mol, XLogP of 4.59, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-oxo-8-[4-(phenylmethoxycarbonylsulfamoyl)benzoyl]decanoate is sourced from PubChem (CID 69309320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).