N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide

C26H44N2O3S — CID 10950692

IUPACN-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide
SMILESCCCCC(CCCCCCCCCCNS(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C26H44N2O3S/c1-3-5-17-23(26-28-24(4-2)22-31-26)18-13-10-8-6-7-9-11-16-21-27-32(29,30)25-19-14-12-15-20-25/h12,14-15,19-20,23-24,27H,3-11,13,16-18,21-22H2,1-2H3/t23?,24-/m1/s1
InChIKeyHTFDYTAZHSVLST-XMMISQBUSA-N
MW464.72 g/mol
LogP6.49
Rot. Bonds18

About N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide

N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide (PubChem CID 10950692) has the molecular formula C26H44N2O3S and a molecular weight of 464.72 g/mol. Its IUPAC name is N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide
PubChem CID10950692
Molecular FormulaC26H44N2O3S
Molecular Weight464.72 g/mol
Exact Mass464.31
IUPAC NameN-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide
SMILESCCCCC(CCCCCCCCCCNS(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C26H44N2O3S/c1-3-5-17-23(26-28-24(4-2)22-31-26)18-13-10-8-6-7-9-11-16-21-27-32(29,30)25-19-14-12-15-20-25/h12,14-15,19-20,23-24,27H,3-11,13,16-18,21-22H2,1-2H3/t23?,24-/m1/s1
InChIKeyHTFDYTAZHSVLST-XMMISQBUSA-N
XLogP6.49
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide?
The IUPAC name of N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide (CID 10950692) is N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide.
What is the SMILES notation for N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide?
The canonical SMILES for N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide is CCCCC(CCCCCCCCCCNS(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1.
What is the InChIKey of N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide?
The InChIKey is HTFDYTAZHSVLST-XMMISQBUSA-N. The full InChI is InChI=1S/C26H44N2O3S/c1-3-5-17-23(26-28-24(4-2)22-31-26)18-13-10-8-6-7-9-11-16-21-27-32(29,30)25-19-14-12-15-20-25/h12,14-15,19-20,23-24,27H,3-11,13,16-18,21-22H2,1-2H3/t23?,24-/m1/s1.
What are the key properties of N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide?
N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide has a molecular weight of 464.72 g/mol, XLogP of 6.49, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(11S)-11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]pentadecyl]benzenesulfonamide is sourced from PubChem (CID 10950692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).