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

C15H20BrN3O6S — CID 41140060

IUPACN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O6S/c1-24-8-6-17-14(20)15(21)18-10-13-19(7-9-25-13)26(22,23)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyDIQLAYKABQQQOO-ZDUSSCGKSA-N
MW450.31 g/mol
LogP-0.33
Rot. Bonds7

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

N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide (PubChem CID 41140060) has the molecular formula C15H20BrN3O6S and a molecular weight of 450.31 g/mol. Its IUPAC name is N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
PubChem CID41140060
Molecular FormulaC15H20BrN3O6S
Molecular Weight450.31 g/mol
Exact Mass449.03
IUPAC NameN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O6S/c1-24-8-6-17-14(20)15(21)18-10-13-19(7-9-25-13)26(22,23)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,18,21)/t13-/m0/s1
InChIKeyDIQLAYKABQQQOO-ZDUSSCGKSA-N
XLogP-0.33
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide (CID 41140060) is N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
The InChIKey is DIQLAYKABQQQOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20BrN3O6S/c1-24-8-6-17-14(20)15(21)18-10-13-19(7-9-25-13)26(22,23)12-4-2-11(16)3-5-12/h2-5,13H,6-10H2,1H3,(H,17,20)(H,18,21)/t13-/m0/s1.
What are the key properties of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide?
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide has a molecular weight of 450.31 g/mol, XLogP of -0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 41140060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).