N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

C21H31N3O5S — CID 18562559

IUPACN'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H31N3O5S/c1-15-9-10-16(2)18(13-15)30(27,28)24-11-6-12-29-19(24)14-22-20(25)21(26)23-17-7-4-3-5-8-17/h9-10,13,17,19H,3-8,11-12,14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNLWKOBQHPQKNDS-UHFFFAOYSA-N
MW437.56 g/mol
LogP1.61
Rot. Bonds5

About N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide

N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 18562559) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID18562559
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC NameN'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C21H31N3O5S/c1-15-9-10-16(2)18(13-15)30(27,28)24-11-6-12-29-19(24)14-22-20(25)21(26)23-17-7-4-3-5-8-17/h9-10,13,17,19H,3-8,11-12,14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyNLWKOBQHPQKNDS-UHFFFAOYSA-N
XLogP1.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.61
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'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 18562559) is N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCOC2CNC(=O)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is NLWKOBQHPQKNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-15-9-10-16(2)18(13-15)30(27,28)24-11-6-12-29-19(24)14-22-20(25)21(26)23-17-7-4-3-5-8-17/h9-10,13,17,19H,3-8,11-12,14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 437.56 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 18562559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).