N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide

C19H30N4O7S — CID 41130674

IUPACN'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC
InChIInChI=1S/C19H30N4O7S/c1-22(2)10-8-20-18(24)19(25)21-13-17-23(9-5-11-30-17)31(26,27)14-6-7-15(28-3)16(12-14)29-4/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)/t17-/m0/s1
InChIKeyYMJJALFWADHZOL-KRWDZBQOSA-N
MW458.54 g/mol
LogP-0.77
Rot. Bonds9

About N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide

N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide (PubChem CID 41130674) has the molecular formula C19H30N4O7S and a molecular weight of 458.54 g/mol. Its IUPAC name is N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
PubChem CID41130674
Molecular FormulaC19H30N4O7S
Molecular Weight458.54 g/mol
Exact Mass458.18
IUPAC NameN'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC
InChIInChI=1S/C19H30N4O7S/c1-22(2)10-8-20-18(24)19(25)21-13-17-23(9-5-11-30-17)31(26,27)14-6-7-15(28-3)16(12-14)29-4/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)/t17-/m0/s1
InChIKeyYMJJALFWADHZOL-KRWDZBQOSA-N
XLogP-0.77
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130680
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808147
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 16825640
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N-[3-(dimethylamino)propyl]-N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140322
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-[(2-methylphenyl)methyl]oxamide
CID 41130776
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 41130705
N-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(pyridin-3-ylmethyl)oxamide
CID 41106491
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
The IUPAC name of N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide (CID 41130674) is N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide.
What is the SMILES notation for N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
The canonical SMILES for N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide is COc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCN(C)C)cc1OC.
What is the InChIKey of N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
The InChIKey is YMJJALFWADHZOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N4O7S/c1-22(2)10-8-20-18(24)19(25)21-13-17-23(9-5-11-30-17)31(26,27)14-6-7-15(28-3)16(12-14)29-4/h6-7,12,17H,5,8-11,13H2,1-4H3,(H,20,24)(H,21,25)/t17-/m0/s1.
What are the key properties of N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide has a molecular weight of 458.54 g/mol, XLogP of -0.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 41130674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).