N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide

C20H32N2O3S — CID 44631368

IUPACN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide
SMILESCC[C@@H]1COC(C(CCCCN(C)S(=O)(=O)c2ccccc2)C(C)C)=N1
InChIInChI=1S/C20H32N2O3S/c1-5-17-15-25-20(21-17)19(16(2)3)13-9-10-14-22(4)26(23,24)18-11-7-6-8-12-18/h6-8,11-12,16-17,19H,5,9-10,13-15H2,1-4H3/t17-,19?/m1/s1
InChIKeyBFVBALFTFHELGN-DUSLRRAJSA-N
MW380.55 g/mol
LogP3.96
Rot. Bonds10

About N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide

N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide (PubChem CID 44631368) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide
PubChem CID44631368
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC NameN-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide
SMILESCC[C@@H]1COC(C(CCCCN(C)S(=O)(=O)c2ccccc2)C(C)C)=N1
InChIInChI=1S/C20H32N2O3S/c1-5-17-15-25-20(21-17)19(16(2)3)13-9-10-14-22(4)26(23,24)18-11-7-6-8-12-18/h6-8,11-12,16-17,19H,5,9-10,13-15H2,1-4H3/t17-,19?/m1/s1
InChIKeyBFVBALFTFHELGN-DUSLRRAJSA-N
XLogP3.96
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.96
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]-6-methylheptyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide (CID 44631368) is N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide is CC[C@@H]1COC(C(CCCCN(C)S(=O)(=O)c2ccccc2)C(C)C)=N1.
What is the InChIKey of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide?
The InChIKey is BFVBALFTFHELGN-DUSLRRAJSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-5-17-15-25-20(21-17)19(16(2)3)13-9-10-14-22(4)26(23,24)18-11-7-6-8-12-18/h6-8,11-12,16-17,19H,5,9-10,13-15H2,1-4H3/t17-,19?/m1/s1.
What are the key properties of N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide?
N-[5-[(4R)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]-6-methylheptyl]-N-methylbenzenesulfonamide has a molecular weight of 380.55 g/mol, XLogP of 3.96, 10 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]-6-methylheptyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 44631368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).