ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate

C27H46N2O6S — CID 19816688

IUPACethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OCC
InChIInChI=1S/C27H46N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-25(27(31)34-4-2)26(30)29-23-19-18-20-24(22-23)36(28,32)33/h18-20,22,25H,3-17,21H2,1-2H3,(H,29,30)(H2,28,32,33)
InChIKeyQPEXOGNIOFRIML-UHFFFAOYSA-N
MW526.74 g/mol
LogP5.70
Rot. Bonds21

About ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate

ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate (PubChem CID 19816688) has the molecular formula C27H46N2O6S and a molecular weight of 526.74 g/mol. Its IUPAC name is ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate.

Molecular Properties

Compound Nameethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate
PubChem CID19816688
Molecular FormulaC27H46N2O6S
Molecular Weight526.74 g/mol
Exact Mass526.31
IUPAC Nameethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate
SMILESCCCCCCCCCCCCCCCCOC(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OCC
InChIInChI=1S/C27H46N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-25(27(31)34-4-2)26(30)29-23-19-18-20-24(22-23)36(28,32)33/h18-20,22,25H,3-17,21H2,1-2H3,(H,29,30)(H2,28,32,33)
InChIKeyQPEXOGNIOFRIML-UHFFFAOYSA-N
XLogP5.70
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.74
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-2-amino-N-(3-sulfamoylphenyl)hexanamide
CID 107143839
2-nonoxy-3-oxo-N-phenylbutanamide
CID 20558460
[2-oxo-2-(3-sulfamoylanilino)ethyl] pentanoate
CID 7790348
dodecyl 3-sulfamoylbenzoate
CID 57216303
3-chloro-2-methyl-N-(3-sulfamoylphenyl)propanamide
CID 55110486
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 4-ethylbenzoate
CID 55416915
3-octadecoxybenzenesulfonamide
CID 142668832
2-(propan-2-ylamino)-N-(3-sulfamoylphenyl)acetamide
CID 60641008
N-(3-carbamothioylphenyl)-2-pentoxypropanamide
CID 43275158
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
(2R)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274940
(2S)-2-pyrrolidin-1-ium-1-yl-N-(3-sulfamoylphenyl)propanamide
CID 9274937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate?
The IUPAC name of ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate (CID 19816688) is ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate.
What is the SMILES notation for ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate?
The canonical SMILES for ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate is CCCCCCCCCCCCCCCCOC(C(=O)Nc1cccc(S(N)(=O)=O)c1)C(=O)OCC.
What is the InChIKey of ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate?
The InChIKey is QPEXOGNIOFRIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-35-25(27(31)34-4-2)26(30)29-23-19-18-20-24(22-23)36(28,32)33/h18-20,22,25H,3-17,21H2,1-2H3,(H,29,30)(H2,28,32,33).
What are the key properties of ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate?
ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate has a molecular weight of 526.74 g/mol, XLogP of 5.70, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hexadecoxy-3-oxo-3-(3-sulfamoylanilino)propanoate is sourced from PubChem (CID 19816688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).