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

C24H40N2O3S — CID 44631376

IUPACN-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide
SMILESCC[C@@H]1COC(C(C)CCCCCCCCCCN(C)S(=O)(=O)c2ccccc2)=N1
InChIInChI=1S/C24H40N2O3S/c1-4-22-20-29-24(25-22)21(2)16-12-9-7-5-6-8-10-15-19-26(3)30(27,28)23-17-13-11-14-18-23/h11,13-14,17-18,21-22H,4-10,12,15-16,19-20H2,1-3H3/t21?,22-/m1/s1
InChIKeyQEIJAKCFWJMTEM-FOIFJWKZSA-N
MW436.66 g/mol
LogP5.66
Rot. Bonds15

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

N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide (PubChem CID 44631376) has the molecular formula C24H40N2O3S and a molecular weight of 436.66 g/mol. Its IUPAC name is N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide
PubChem CID44631376
Molecular FormulaC24H40N2O3S
Molecular Weight436.66 g/mol
Exact Mass436.28
IUPAC NameN-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide
SMILESCC[C@@H]1COC(C(C)CCCCCCCCCCN(C)S(=O)(=O)c2ccccc2)=N1
InChIInChI=1S/C24H40N2O3S/c1-4-22-20-29-24(25-22)21(2)16-12-9-7-5-6-8-10-15-19-26(3)30(27,28)23-17-13-11-14-18-23/h11,13-14,17-18,21-22H,4-10,12,15-16,19-20H2,1-3H3/t21?,22-/m1/s1
InChIKeyQEIJAKCFWJMTEM-FOIFJWKZSA-N
XLogP5.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 55.66
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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Frequently Asked Questions

What is the IUPAC name of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide (CID 44631376) is N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide is CC[C@@H]1COC(C(C)CCCCCCCCCCN(C)S(=O)(=O)c2ccccc2)=N1.
What is the InChIKey of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide?
The InChIKey is QEIJAKCFWJMTEM-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H40N2O3S/c1-4-22-20-29-24(25-22)21(2)16-12-9-7-5-6-8-10-15-19-26(3)30(27,28)23-17-13-11-14-18-23/h11,13-14,17-18,21-22H,4-10,12,15-16,19-20H2,1-3H3/t21?,22-/m1/s1.
What are the key properties of N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide?
N-[11-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]dodecyl]-N-methylbenzenesulfonamide has a molecular weight of 436.66 g/mol, XLogP of 5.66, 15 rotatable bonds, 0 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]dodecyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44631376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).