N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

C24H27FN4O5S — CID 41131230

IUPACN'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
SMILESCc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)ccc1F
InChIInChI=1S/C24H27FN4O5S/c1-16-13-18(7-8-20(16)25)35(32,33)29-11-4-12-34-22(29)15-28-24(31)23(30)26-10-9-17-14-27-21-6-3-2-5-19(17)21/h2-3,5-8,13-14,22,27H,4,9-12,15H2,1H3,(H,26,30)(H,28,31)/t22-/m1/s1
InChIKeyTUHWSWZCEGTAQA-JOCHJYFZSA-N
MW502.57 g/mol
LogP1.83
Rot. Bonds7

About N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide

N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (PubChem CID 41131230) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
PubChem CID41131230
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC NameN'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
SMILESCc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)ccc1F
InChIInChI=1S/C24H27FN4O5S/c1-16-13-18(7-8-20(16)25)35(32,33)29-11-4-12-34-22(29)15-28-24(31)23(30)26-10-9-17-14-27-21-6-3-2-5-19(17)21/h2-3,5-8,13-14,22,27H,4,9-12,15H2,1H3,(H,26,30)(H,28,31)/t22-/m1/s1
InChIKeyTUHWSWZCEGTAQA-JOCHJYFZSA-N
XLogP1.83
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825710
N'-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 40785443
N'-[[(2R)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide
CID 41140150
N-[[(2S)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41131259
N-[[3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 18562595
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 41130214
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
N-[2-[1-(4-fluoro-3-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-N'-(oxolan-2-ylmethyl)oxamide
CID 18574556
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N-[[(2R)-3-(2,5-dimethylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 41131169

Frequently Asked Questions

What is the IUPAC name of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The IUPAC name of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide (CID 41131230) is N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide.
What is the SMILES notation for N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The canonical SMILES for N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is Cc1cc(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCc2c[nH]c3ccccc23)ccc1F.
What is the InChIKey of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
The InChIKey is TUHWSWZCEGTAQA-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-16-13-18(7-8-20(16)25)35(32,33)29-11-4-12-34-22(29)15-28-24(31)23(30)26-10-9-17-14-27-21-6-3-2-5-19(17)21/h2-3,5-8,13-14,22,27H,4,9-12,15H2,1H3,(H,26,30)(H,28,31)/t22-/m1/s1.
What are the key properties of N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide?
N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide has a molecular weight of 502.57 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2R)-3-(4-fluoro-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(1H-indol-3-yl)ethyl]oxamide is sourced from PubChem (CID 41131230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).