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

C19H29N3O7S — CID 41130680

IUPACN-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H29N3O7S/c1-4-5-9-20-18(23)19(24)21-13-17-22(10-6-11-29-17)30(25,26)14-7-8-15(27-2)16(12-14)28-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyXFEOOOHAMYYVMK-KRWDZBQOSA-N
MW443.52 g/mol
LogP0.47
Rot. Bonds9

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

N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (PubChem CID 41130680) has the molecular formula C19H29N3O7S and a molecular weight of 443.52 g/mol. Its IUPAC name is N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
PubChem CID41130680
Molecular FormulaC19H29N3O7S
Molecular Weight443.52 g/mol
Exact Mass443.17
IUPAC NameN-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
SMILESCCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C19H29N3O7S/c1-4-5-9-20-18(23)19(24)21-13-17-22(10-6-11-29-17)30(25,26)14-7-8-15(27-2)16(12-14)28-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1
InChIKeyXFEOOOHAMYYVMK-KRWDZBQOSA-N
XLogP0.47
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 41130674
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-butyl-N'-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130467
N-butyl-N'-[[(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]oxamide
CID 41130469
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 18561446
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 30484616
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[(2R)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 93473012
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
N-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 41130705

Frequently Asked Questions

What is the IUPAC name of N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The IUPAC name of N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide (CID 41130680) is N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide.
What is the SMILES notation for N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The canonical SMILES for N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is CCCCNC(=O)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
The InChIKey is XFEOOOHAMYYVMK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O7S/c1-4-5-9-20-18(23)19(24)21-13-17-22(10-6-11-29-17)30(25,26)14-7-8-15(27-2)16(12-14)28-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,20,23)(H,21,24)/t17-/m0/s1.
What are the key properties of N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide?
N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide has a molecular weight of 443.52 g/mol, XLogP of 0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N'-[[(2S)-3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide is sourced from PubChem (CID 41130680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).