dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium

C18H29N4O5S+ — CID 7197066

IUPACdimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1
InChIInChI=1S/C18H28N4O5S/c1-14-5-7-15(8-6-14)28(25,26)22-10-4-12-27-16(22)13-20-18(24)17(23)19-9-11-21(2)3/h5-8,16H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)/p+1/t16-/m0/s1
InChIKeyLHWAQCAPVDDJMG-INIZCTEOSA-O
MW413.52 g/mol
LogP-1.89
Rot. Bonds7

About dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium

dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium (PubChem CID 7197066) has the molecular formula C18H29N4O5S+ and a molecular weight of 413.52 g/mol. Its IUPAC name is dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium
PubChem CID7197066
Molecular FormulaC18H29N4O5S+
Molecular Weight413.52 g/mol
Exact Mass413.19
IUPAC Namedimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium
SMILESCc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1
InChIInChI=1S/C18H28N4O5S/c1-14-5-7-15(8-6-14)28(25,26)22-10-4-12-27-16(22)13-20-18(24)17(23)19-9-11-21(2)3/h5-8,16H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)/p+1/t16-/m0/s1
InChIKeyLHWAQCAPVDDJMG-INIZCTEOSA-O
XLogP-1.89
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 5-1.89
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

dimethyl-[3-[[2-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methylamino]-2-oxoacetyl]amino]propyl]azanium
CID 7196283
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977
N-[2-(4-chlorophenyl)ethyl]-N'-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130121
N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42399574
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N-(2-methoxyethyl)-N'-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130177
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42428002
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399546
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561526
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'-[(4-methylphenyl)methyl]oxamide
CID 16825640

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium (CID 7197066) is dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium is Cc1ccc(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCC[NH+](C)C)cc1.
What is the InChIKey of dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium?
The InChIKey is LHWAQCAPVDDJMG-INIZCTEOSA-O. The full InChI is InChI=1S/C18H28N4O5S/c1-14-5-7-15(8-6-14)28(25,26)22-10-4-12-27-16(22)13-20-18(24)17(23)19-9-11-21(2)3/h5-8,16H,4,9-13H2,1-3H3,(H,19,23)(H,20,24)/p+1/t16-/m0/s1.
What are the key properties of dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium?
dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium has a molecular weight of 413.52 g/mol, XLogP of -1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[2-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methylamino]-2-oxoacetyl]amino]ethyl]azanium is sourced from PubChem (CID 7197066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).