3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid

C17H27NO4S — CID 84557829

IUPAC3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
SMILESCCCCCCc1ccc(S(=O)(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C17H27NO4S/c1-3-5-6-7-8-15-9-11-16(12-10-15)23(21,22)18(4-2)14-13-17(19)20/h9-12H,3-8,13-14H2,1-2H3,(H,19,20)
InChIKeyNAUQNWPDJJPORS-UHFFFAOYSA-N
MW341.47 g/mol
LogP3.29
Rot. Bonds11

About 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid

3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid (PubChem CID 84557829) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
PubChem CID84557829
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
SMILESCCCCCCc1ccc(S(=O)(=O)N(CC)CCC(=O)O)cc1
InChIInChI=1S/C17H27NO4S/c1-3-5-6-7-8-15-9-11-16(12-10-15)23(21,22)18(4-2)14-13-17(19)20/h9-12H,3-8,13-14H2,1-2H3,(H,19,20)
InChIKeyNAUQNWPDJJPORS-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[(4-hexylphenyl)sulfonyl-propylamino]propanoate
CID 84557777
methyl 3-[ethyl-(4-propylphenyl)sulfonylamino]propanoate
CID 61009529
N-hydroxy-3-[pentyl-(4-propylphenyl)sulfonylamino]propanamide
CID 142683345
3-[4-[3-[(4-phenylphenyl)sulfonyl-propylamino]propyl]phenyl]propanoic acid
CID 58712936
3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide
CID 55436116
3-[ethyl-[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61007490
2-[(4-butylphenyl)sulfonyl-pentylamino]-N-hydroxyacetamide
CID 142683333
4-(8-aminooctyl)-N,N-dipropylbenzenesulfonamide
CID 162429714
N-(3-aminopropyl)-N-ethyl-4-propylbenzenesulfonamide
CID 61071536
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
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
N-[4-[butyl(ethyl)sulfamoyl]phenyl]acetamide
CID 2164655

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid (CID 84557829) is 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid is CCCCCCc1ccc(S(=O)(=O)N(CC)CCC(=O)O)cc1.
What is the InChIKey of 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid?
The InChIKey is NAUQNWPDJJPORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-3-5-6-7-8-15-9-11-16(12-10-15)23(21,22)18(4-2)14-13-17(19)20/h9-12H,3-8,13-14H2,1-2H3,(H,19,20).
What are the key properties of 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid?
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid has a molecular weight of 341.47 g/mol, XLogP of 3.29, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 84557829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).