ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate

C20H33NO4S — CID 84557777

IUPACethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
SMILESCCCCCCc1ccc(S(=O)(=O)N(CCC)CCC(=O)OCC)cc1
InChIInChI=1S/C20H33NO4S/c1-4-7-8-9-10-18-11-13-19(14-12-18)26(23,24)21(16-5-2)17-15-20(22)25-6-3/h11-14H,4-10,15-17H2,1-3H3
InChIKeyAZPJGDLLZGBFTC-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.16
Rot. Bonds13

About ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate

ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate (PubChem CID 84557777) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
PubChem CID84557777
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Nameethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
SMILESCCCCCCc1ccc(S(=O)(=O)N(CCC)CCC(=O)OCC)cc1
InChIInChI=1S/C20H33NO4S/c1-4-7-8-9-10-18-11-13-19(14-12-18)26(23,24)21(16-5-2)17-15-20(22)25-6-3/h11-14H,4-10,15-17H2,1-3H3
InChIKeyAZPJGDLLZGBFTC-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(8-aminooctyl)-N,N-dipropylbenzenesulfonamide
CID 162429714
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
ethyl 2-[[4-(bromomethyl)phenyl]sulfonyl-propylamino]acetate
CID 65482015
4-dodecyl-N-[6-[(4-dodecylphenyl)sulfonyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]hexyl]-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]benzenesulfonamide
CID 122370740
N-hydroxy-3-[pentyl-(4-propylphenyl)sulfonylamino]propanamide
CID 142683345
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
N-(2-aminoethyl)-N,4-dipropylbenzenesulfonamide
CID 61350112
ethyl 3-[butan-2-yl-(4-pentylbenzoyl)amino]propanoate
CID 42697624
ethyl 2-[(4-tert-butylphenyl)sulfonyl-propylamino]acetate
CID 55855485

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate?
The IUPAC name of ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate (CID 84557777) is ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate?
The canonical SMILES for ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate is CCCCCCc1ccc(S(=O)(=O)N(CCC)CCC(=O)OCC)cc1.
What is the InChIKey of ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate?
The InChIKey is AZPJGDLLZGBFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-4-7-8-9-10-18-11-13-19(14-12-18)26(23,24)21(16-5-2)17-15-20(22)25-6-3/h11-14H,4-10,15-17H2,1-3H3.
What are the key properties of ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate?
ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate has a molecular weight of 383.55 g/mol, XLogP of 4.16, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate is sourced from PubChem (CID 84557777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).