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

C22H36N2O3S — CID 10905648

IUPACN-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide
SMILESCC[C@@H]1COC(CCCCCCCCCCCNS(=O)(=O)c2ccccc2)=N1
InChIInChI=1S/C22H36N2O3S/c1-2-20-19-27-22(24-20)17-13-8-6-4-3-5-7-9-14-18-23-28(25,26)21-15-11-10-12-16-21/h10-12,15-16,20,23H,2-9,13-14,17-19H2,1H3/t20-/m1/s1
InChIKeyBLSUEAWCRRBUBM-HXUWFJFHSA-N
MW408.61 g/mol
LogP5.07
Rot. Bonds15

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

N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide (PubChem CID 10905648) has the molecular formula C22H36N2O3S and a molecular weight of 408.61 g/mol. Its IUPAC name is N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide
PubChem CID10905648
Molecular FormulaC22H36N2O3S
Molecular Weight408.61 g/mol
Exact Mass408.24
IUPAC NameN-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide
SMILESCC[C@@H]1COC(CCCCCCCCCCCNS(=O)(=O)c2ccccc2)=N1
InChIInChI=1S/C22H36N2O3S/c1-2-20-19-27-22(24-20)17-13-8-6-4-3-5-7-9-14-18-23-28(25,26)21-15-11-10-12-16-21/h10-12,15-16,20,23H,2-9,13-14,17-19H2,1H3/t20-/m1/s1
InChIKeyBLSUEAWCRRBUBM-HXUWFJFHSA-N
XLogP5.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.61
LogP ≤ 55.07
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-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide?
The IUPAC name of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide (CID 10905648) is N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide.
What is the SMILES notation for N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide?
The canonical SMILES for N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide is CC[C@@H]1COC(CCCCCCCCCCCNS(=O)(=O)c2ccccc2)=N1.
What is the InChIKey of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide?
The InChIKey is BLSUEAWCRRBUBM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H36N2O3S/c1-2-20-19-27-22(24-20)17-13-8-6-4-3-5-7-9-14-18-23-28(25,26)21-15-11-10-12-16-21/h10-12,15-16,20,23H,2-9,13-14,17-19H2,1H3/t20-/m1/s1.
What are the key properties of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide?
N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide has a molecular weight of 408.61 g/mol, XLogP of 5.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]undecyl]benzenesulfonamide is sourced from PubChem (CID 10905648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).