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

C22H26FN3O5S — CID 41131169

IUPACN-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)c1
InChIInChI=1S/C22H26FN3O5S/c1-15-8-9-16(2)19(12-15)32(29,30)26-10-5-11-31-20(26)14-25-22(28)21(27)24-13-17-6-3-4-7-18(17)23/h3-4,6-9,12,20H,5,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyDNJBFVPOVALRNU-HXUWFJFHSA-N
MW463.53 g/mol
LogP1.61
Rot. Bonds6

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

N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide (PubChem CID 41131169) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
PubChem CID41131169
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC NameN-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)c1
InChIInChI=1S/C22H26FN3O5S/c1-15-8-9-16(2)19(12-15)32(29,30)26-10-5-11-31-20(26)14-25-22(28)21(27)24-13-17-6-3-4-7-18(17)23/h3-4,6-9,12,20H,5,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t20-/m1/s1
InChIKeyDNJBFVPOVALRNU-HXUWFJFHSA-N
XLogP1.61
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
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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Related Compounds

N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131178
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-propan-2-yloxamide
CID 7207050
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-hydroxypropyl)oxamide
CID 7207037
N'-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 41131122
N-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(3-methoxyphenyl)methyl]oxamide
CID 41131151
N'-[[(2S)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 7207011
N'-[[3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-prop-2-enyloxamide
CID 18562557
N-[2-[(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41196897
N-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N'-[(2-fluorophenyl)methyl]-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130280
N-[[3-(2,5-difluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methoxyphenyl)methyl]oxamide
CID 16825591
N-[[3-(4-fluoro-2-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562538

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide?
The IUPAC name of N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide (CID 41131169) is N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide.
What is the SMILES notation for N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide?
The canonical SMILES for N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide is Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCc2ccccc2F)c1.
What is the InChIKey of N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide?
The InChIKey is DNJBFVPOVALRNU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-15-8-9-16(2)19(12-15)32(29,30)26-10-5-11-31-20(26)14-25-22(28)21(27)24-13-17-6-3-4-7-18(17)23/h3-4,6-9,12,20H,5,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t20-/m1/s1.
What are the key properties of N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide?
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide has a molecular weight of 463.53 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide is sourced from PubChem (CID 41131169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).