N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide

C16H22ClN3O7S — CID 42399487

IUPACN-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1)OC
InChIInChI=1S/C16H22ClN3O7S/c1-25-14(26-2)10-19-16(22)15(21)18-9-13-20(7-8-27-13)28(23,24)12-5-3-11(17)4-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyRNORAXIUHYIPFU-ZDUSSCGKSA-N
MW435.89 g/mol
LogP-0.46
Rot. Bonds8

About N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide

N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide (PubChem CID 42399487) has the molecular formula C16H22ClN3O7S and a molecular weight of 435.89 g/mol. Its IUPAC name is N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide.

Molecular Properties

Compound NameN-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide
PubChem CID42399487
Molecular FormulaC16H22ClN3O7S
Molecular Weight435.89 g/mol
Exact Mass435.09
IUPAC NameN-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide
SMILESCOC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1)OC
InChIInChI=1S/C16H22ClN3O7S/c1-25-14(26-2)10-19-16(22)15(21)18-9-13-20(7-8-27-13)28(23,24)12-5-3-11(17)4-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1
InChIKeyRNORAXIUHYIPFU-ZDUSSCGKSA-N
XLogP-0.46
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140325
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140326
N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 42399503
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561526
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 42399575
N'-[(2-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399537
N-butyl-N'-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 7206991
N-[2-(4-chlorophenyl)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562438
N'-[[(2S)-3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 7196292
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 41140060
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18561520

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide?
The IUPAC name of N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide (CID 42399487) is N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide.
What is the SMILES notation for N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide?
The canonical SMILES for N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide is COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1)OC.
What is the InChIKey of N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide?
The InChIKey is RNORAXIUHYIPFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN3O7S/c1-25-14(26-2)10-19-16(22)15(21)18-9-13-20(7-8-27-13)28(23,24)12-5-3-11(17)4-6-12/h3-6,13-14H,7-10H2,1-2H3,(H,18,21)(H,19,22)/t13-/m0/s1.
What are the key properties of N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide?
N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide has a molecular weight of 435.89 g/mol, XLogP of -0.46, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(2,2-dimethoxyethyl)oxamide is sourced from PubChem (CID 42399487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).