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

C20H22BrN3O5S — CID 41140072

IUPACN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O5S/c21-16-6-8-17(9-7-16)30(27,28)24-12-13-29-18(24)14-23-20(26)19(25)22-11-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyBSFCIPQVRQJVQA-SFHVURJKSA-N
MW496.38 g/mol
LogP1.27
Rot. Bonds7

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

N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (PubChem CID 41140072) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
PubChem CID41140072
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
SMILESO=C(NCCc1ccccc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN3O5S/c21-16-6-8-17(9-7-16)30(27,28)24-12-13-29-18(24)14-23-20(26)19(25)22-11-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)(H,23,26)/t18-/m0/s1
InChIKeyBSFCIPQVRQJVQA-SFHVURJKSA-N
XLogP1.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 12005846
N'-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 42427977
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 41140060
N'-[[3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 16825565
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 42399582
N'-[[(2S)-3-(benzenesulfonyl)-1,3-oxazinan-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]oxamide
CID 41130441
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41092770
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 42399575
N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42399574
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]-N-(3-phenylpropyl)oxamide
CID 18562588
2-[[2-[[(2S)-3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methylamino]-2-oxoacetyl]amino]ethyl-diethylazanium
CID 7191407
N'-[[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 16825528

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The IUPAC name of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide (CID 41140072) is N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide.
What is the SMILES notation for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
The canonical SMILES for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide is O=C(NCCc1ccccc1)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-phenylethyl)oxamide?
The InChIKey is BSFCIPQVRQJVQA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c21-16-6-8-17(9-7-16)30(27,28)24-12-13-29-18(24)14-23-20(26)19(25)22-11-10-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,25)(H,23,26)/t18-/m0/s1.
What are the key properties of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide?
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide has a molecular weight of 496.38 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-phenylethyl)oxamide is sourced from PubChem (CID 41140072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).