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

C18H28N4O7S — CID 16807564

IUPACN'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1OC
InChIInChI=1S/C18H28N4O7S/c1-21(2)8-7-19-17(23)18(24)20-12-16-22(9-10-29-16)30(25,26)13-5-6-14(27-3)15(11-13)28-4/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyCGPUFUINMRDPBE-UHFFFAOYSA-N
MW444.51 g/mol
LogP-1.16
Rot. Bonds9

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

N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide (PubChem CID 16807564) has the molecular formula C18H28N4O7S and a molecular weight of 444.51 g/mol. Its IUPAC name is N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
PubChem CID16807564
Molecular FormulaC18H28N4O7S
Molecular Weight444.51 g/mol
Exact Mass444.17
IUPAC NameN'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
SMILESCOc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1OC
InChIInChI=1S/C18H28N4O7S/c1-21(2)8-7-19-17(23)18(24)20-12-16-22(9-10-29-16)30(25,26)13-5-6-14(27-3)15(11-13)28-4/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,23)(H,20,24)
InChIKeyCGPUFUINMRDPBE-UHFFFAOYSA-N
XLogP-1.16
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 5-1.16
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'-[[(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-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'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(3-morpholin-4-ylpropyl)oxamide
CID 16807567
N-[2-(diethylamino)ethyl]-N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807575
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807591
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-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 16825546
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-methylbutyl)oxamide
CID 16825643
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807601

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
The IUPAC name of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide (CID 16807564) is N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
The canonical SMILES for N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide is COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCN(C)C)cc1OC.
What is the InChIKey of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
The InChIKey is CGPUFUINMRDPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O7S/c1-21(2)8-7-19-17(23)18(24)20-12-16-22(9-10-29-16)30(25,26)13-5-6-14(27-3)15(11-13)28-4/h5-6,11,16H,7-10,12H2,1-4H3,(H,19,23)(H,20,24).
What are the key properties of N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide?
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide has a molecular weight of 444.51 g/mol, XLogP of -1.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide is sourced from PubChem (CID 16807564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).