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

C20H22N4O8S — CID 41140179

IUPACN'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N4O8S/c1-31-16-6-2-14(3-7-16)12-21-19(25)20(26)22-13-18-23(10-11-32-18)33(29,30)17-8-4-15(5-9-17)24(27)28/h2-9,18H,10-13H2,1H3,(H,21,25)(H,22,26)/t18-/m0/s1
InChIKeyMBJAAAXGLRWADH-SFHVURJKSA-N
MW478.48 g/mol
LogP0.38
Rot. Bonds8

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

N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (PubChem CID 41140179) has the molecular formula C20H22N4O8S and a molecular weight of 478.48 g/mol. Its IUPAC name is N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
PubChem CID41140179
Molecular FormulaC20H22N4O8S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC NameN'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
SMILESCOc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H22N4O8S/c1-31-16-6-2-14(3-7-16)12-21-19(25)20(26)22-13-18-23(10-11-32-18)33(29,30)17-8-4-15(5-9-17)24(27)28/h2-9,18H,10-13H2,1H3,(H,21,25)(H,22,26)/t18-/m0/s1
InChIKeyMBJAAAXGLRWADH-SFHVURJKSA-N
XLogP0.38
TPSA157.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-methylphenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140159
N'-[(4-fluorophenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140168
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561403
N'-[(4-fluorophenyl)methyl]-N-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561376
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-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-2-ylmethyl)oxamide
CID 41092772
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561526
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399546
N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42399574
N'-(furan-2-ylmethyl)-N-[[(2S)-3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 42427992

Frequently Asked Questions

What is the IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The IUPAC name of N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide (CID 41140179) is N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide.
What is the SMILES notation for N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The canonical SMILES for N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is COc1ccc(CNC(=O)C(=O)NC[C@@H]2OCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
The InChIKey is MBJAAAXGLRWADH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4O8S/c1-31-16-6-2-14(3-7-16)12-21-19(25)20(26)22-13-18-23(10-11-32-18)33(29,30)17-8-4-15(5-9-17)24(27)28/h2-9,18H,10-13H2,1H3,(H,21,25)(H,22,26)/t18-/m0/s1.
What are the key properties of N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide?
N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide has a molecular weight of 478.48 g/mol, XLogP of 0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-methoxyphenyl)methyl]-N-[[(2S)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide is sourced from PubChem (CID 41140179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).