N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide

C20H22FN3O5S — CID 18562449

IUPACN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22FN3O5S/c21-16-9-7-15(8-10-16)13-22-19(25)20(26)23-14-18-24(11-4-12-29-18)30(27,28)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-14H2,(H,22,25)(H,23,26)
InChIKeyOZKZHQVNWYJJCB-UHFFFAOYSA-N
MW435.48 g/mol
LogP1.00
Rot. Bonds6

About N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide

N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (PubChem CID 18562449) has the molecular formula C20H22FN3O5S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
PubChem CID18562449
Molecular FormulaC20H22FN3O5S
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC NameN-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(F)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H22FN3O5S/c21-16-9-7-15(8-10-16)13-22-19(25)20(26)23-14-18-24(11-4-12-29-18)30(27,28)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-14H2,(H,22,25)(H,23,26)
InChIKeyOZKZHQVNWYJJCB-UHFFFAOYSA-N
XLogP1.00
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The IUPAC name of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide (CID 18562449) is N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The canonical SMILES for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide is O=C(NCc1ccc(F)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
The InChIKey is OZKZHQVNWYJJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O5S/c21-16-9-7-15(8-10-16)13-22-19(25)20(26)23-14-18-24(11-4-12-29-18)30(27,28)17-5-2-1-3-6-17/h1-3,5-10,18H,4,11-14H2,(H,22,25)(H,23,26).
What are the key properties of N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide?
N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide has a molecular weight of 435.48 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 18562449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).