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

C20H21ClFN3O5S — CID 18561582

IUPACN'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21ClFN3O5S/c21-15-4-2-14(3-5-15)12-23-19(26)20(27)24-13-18-25(10-1-11-30-18)31(28,29)17-8-6-16(22)7-9-17/h2-9,18H,1,10-13H2,(H,23,26)(H,24,27)
InChIKeyPXLQRAFZPAPEMR-UHFFFAOYSA-N
MW469.92 g/mol
LogP1.65
Rot. Bonds6

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

N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 18561582) has the molecular formula C20H21ClFN3O5S and a molecular weight of 469.92 g/mol. Its IUPAC name is N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID18561582
Molecular FormulaC20H21ClFN3O5S
Molecular Weight469.92 g/mol
Exact Mass469.09
IUPAC NameN'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H21ClFN3O5S/c21-15-4-2-14(3-5-15)12-23-19(26)20(27)24-13-18-25(10-1-11-30-18)31(28,29)17-8-6-16(22)7-9-17/h2-9,18H,1,10-13H2,(H,23,26)(H,24,27)
InChIKeyPXLQRAFZPAPEMR-UHFFFAOYSA-N
XLogP1.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.92
LogP ≤ 51.65
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'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 18561582) is N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is O=C(NCc1ccc(Cl)cc1)C(=O)NCC1OCCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is PXLQRAFZPAPEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O5S/c21-15-4-2-14(3-5-15)12-23-19(26)20(27)24-13-18-25(10-1-11-30-18)31(28,29)17-8-6-16(22)7-9-17/h2-9,18H,1,10-13H2,(H,23,26)(H,24,27).
What are the key properties of N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 469.92 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 18561582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).