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

C21H34N2O3S — CID 44631499

IUPACN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide
SMILESCCCCC(CCCCN(C)S(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C21H34N2O3S/c1-4-6-12-18(21-22-19(5-2)17-26-21)13-10-11-16-23(3)27(24,25)20-14-8-7-9-15-20/h7-9,14-15,18-19H,4-6,10-13,16-17H2,1-3H3/t18?,19-/m1/s1
InChIKeyNFXSWNINXIEJHG-MUMRKEEXSA-N
MW394.58 g/mol
LogP4.49
Rot. Bonds12

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

N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide (PubChem CID 44631499) has the molecular formula C21H34N2O3S and a molecular weight of 394.58 g/mol. Its IUPAC name is N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide
PubChem CID44631499
Molecular FormulaC21H34N2O3S
Molecular Weight394.58 g/mol
Exact Mass394.23
IUPAC NameN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide
SMILESCCCCC(CCCCN(C)S(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1
InChIInChI=1S/C21H34N2O3S/c1-4-6-12-18(21-22-19(5-2)17-26-21)13-10-11-16-23(3)27(24,25)20-14-8-7-9-15-20/h7-9,14-15,18-19H,4-6,10-13,16-17H2,1-3H3/t18?,19-/m1/s1
InChIKeyNFXSWNINXIEJHG-MUMRKEEXSA-N
XLogP4.49
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 54.49
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-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide (CID 44631499) is N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide is CCCCC(CCCCN(C)S(=O)(=O)c1ccccc1)C1=N[C@H](CC)CO1.
What is the InChIKey of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide?
The InChIKey is NFXSWNINXIEJHG-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H34N2O3S/c1-4-6-12-18(21-22-19(5-2)17-26-21)13-10-11-16-23(3)27(24,25)20-14-8-7-9-15-20/h7-9,14-15,18-19H,4-6,10-13,16-17H2,1-3H3/t18?,19-/m1/s1.
What are the key properties of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide?
N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide has a molecular weight of 394.58 g/mol, XLogP of 4.49, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]nonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44631499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).