N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide

C20H30N4O6S — CID 16807615

IUPACN'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C20H30N4O6S/c1-16-3-5-17(6-4-16)31(27,28)24-8-2-12-30-18(24)15-22-20(26)19(25)21-7-9-23-10-13-29-14-11-23/h3-6,18H,2,7-15H2,1H3,(H,21,25)(H,22,26)
InChIKeyHXBBNGRVXPGIHP-UHFFFAOYSA-N
MW454.55 g/mol
LogP-0.70
Rot. Bonds7

About N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide

N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide (PubChem CID 16807615) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
PubChem CID16807615
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC NameN'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide
SMILESCc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C20H30N4O6S/c1-16-3-5-17(6-4-16)31(27,28)24-8-2-12-30-18(24)15-22-20(26)19(25)21-7-9-23-10-13-29-14-11-23/h3-6,18H,2,7-15H2,1H3,(H,21,25)(H,22,26)
InChIKeyHXBBNGRVXPGIHP-UHFFFAOYSA-N
XLogP-0.70
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
The IUPAC name of N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide (CID 16807615) is N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide.
What is the SMILES notation for N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
The canonical SMILES for N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide is Cc1ccc(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
The InChIKey is HXBBNGRVXPGIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-16-3-5-17(6-4-16)31(27,28)24-8-2-12-30-18(24)15-22-20(26)19(25)21-7-9-23-10-13-29-14-11-23/h3-6,18H,2,7-15H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide?
N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide has a molecular weight of 454.55 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-morpholin-4-ylethyl)oxamide is sourced from PubChem (CID 16807615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).