N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide

C25H26N2O4S — CID 19365166

IUPACN-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C2CC(Cc3ccccc3)=NO2)cc1
InChIInChI=1S/C25H26N2O4S/c1-30-22-12-14-23(15-13-22)32(28,29)27-24(17-20-10-6-3-7-11-20)25-18-21(26-31-25)16-19-8-4-2-5-9-19/h2-15,24-25,27H,16-18H2,1H3
InChIKeyDBPSYWNVEDOHSC-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.97
Rot. Bonds9

About N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide

N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide (PubChem CID 19365166) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide
PubChem CID19365166
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(Cc2ccccc2)C2CC(Cc3ccccc3)=NO2)cc1
InChIInChI=1S/C25H26N2O4S/c1-30-22-12-14-23(15-13-22)32(28,29)27-24(17-20-10-6-3-7-11-20)25-18-21(26-31-25)16-19-8-4-2-5-9-19/h2-15,24-25,27H,16-18H2,1H3
InChIKeyDBPSYWNVEDOHSC-UHFFFAOYSA-N
XLogP3.97
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide (CID 19365166) is N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(Cc2ccccc2)C2CC(Cc3ccccc3)=NO2)cc1.
What is the InChIKey of N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide?
The InChIKey is DBPSYWNVEDOHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-30-22-12-14-23(15-13-22)32(28,29)27-24(17-20-10-6-3-7-11-20)25-18-21(26-31-25)16-19-8-4-2-5-9-19/h2-15,24-25,27H,16-18H2,1H3.
What are the key properties of N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide?
N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)-2-phenylethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 19365166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).