18-(butylsulfonylamino)-18-oxooctadecanoic acid

C22H43NO5S — CID 58954514

IUPAC18-(butylsulfonylamino)-18-oxooctadecanoic acid
SMILESCCCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H43NO5S/c1-2-3-20-29(27,28)23-21(24)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
InChIKeyNTIXOTZADPKXTR-UHFFFAOYSA-N
MW433.66 g/mol
LogP5.56
Rot. Bonds21

About 18-(butylsulfonylamino)-18-oxooctadecanoic acid

18-(butylsulfonylamino)-18-oxooctadecanoic acid (PubChem CID 58954514) has the molecular formula C22H43NO5S and a molecular weight of 433.66 g/mol. Its IUPAC name is 18-(butylsulfonylamino)-18-oxooctadecanoic acid.

Molecular Properties

Compound Name18-(butylsulfonylamino)-18-oxooctadecanoic acid
PubChem CID58954514
Molecular FormulaC22H43NO5S
Molecular Weight433.66 g/mol
Exact Mass433.29
IUPAC Name18-(butylsulfonylamino)-18-oxooctadecanoic acid
SMILESCCCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C22H43NO5S/c1-2-3-20-29(27,28)23-21(24)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
InChIKeyNTIXOTZADPKXTR-UHFFFAOYSA-N
XLogP5.56
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butylsulfonylhexadecanamide
CID 58954596
N-pentylsulfonylundecanamide
CID 87719410
18-oxo-18-(4-oxopentylsulfonylamino)octadecanoic acid
CID 161187387
N-(4-oxobutylsulfonyl)hexadecanamide
CID 57454992
7-(butylsulfonylamino)heptanoic acid
CID 24704780
N-[3-(butanoylsulfamoyl)propyl]hexanamide
CID 170966234
11-(octylsulfonylamino)undecanoic acid
CID 4605614
CID 57488644
CID 57488644
N-[6-(2-aminooxyethylamino)-6-oxohexyl]sulfonylhexadecanamide
CID 88573346
decanoic acid
CID 173247116
dodecanoic acid
CID 158187269
henicosane;tetracontanoic acid
CID 175935348

Frequently Asked Questions

What is the IUPAC name of 18-(butylsulfonylamino)-18-oxooctadecanoic acid?
The IUPAC name of 18-(butylsulfonylamino)-18-oxooctadecanoic acid (CID 58954514) is 18-(butylsulfonylamino)-18-oxooctadecanoic acid.
What is the SMILES notation for 18-(butylsulfonylamino)-18-oxooctadecanoic acid?
The canonical SMILES for 18-(butylsulfonylamino)-18-oxooctadecanoic acid is CCCCS(=O)(=O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 18-(butylsulfonylamino)-18-oxooctadecanoic acid?
The InChIKey is NTIXOTZADPKXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO5S/c1-2-3-20-29(27,28)23-21(24)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 18-(butylsulfonylamino)-18-oxooctadecanoic acid?
18-(butylsulfonylamino)-18-oxooctadecanoic acid has a molecular weight of 433.66 g/mol, XLogP of 5.56, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(butylsulfonylamino)-18-oxooctadecanoic acid is sourced from PubChem (CID 58954514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).