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

C20H22BrN3O5S — CID 42399574

IUPACN-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrN3O5S/c1-14-2-4-15(5-3-14)12-22-19(25)20(26)23-13-18-24(10-11-29-18)30(27,28)17-8-6-16(21)7-9-17/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1
InChIKeyMVUFJYQYXDUEOR-GOSISDBHSA-N
MW496.38 g/mol
LogP1.54
Rot. Bonds6

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

N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide (PubChem CID 42399574) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
PubChem CID42399574
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC NameN-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
SMILESCc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H22BrN3O5S/c1-14-2-4-15(5-3-14)12-22-19(25)20(26)23-13-18-24(10-11-29-18)30(27,28)17-8-6-16(21)7-9-17/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1
InChIKeyMVUFJYQYXDUEOR-GOSISDBHSA-N
XLogP1.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 51.54
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-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 42399575
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-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41092770
N'-[(4-methylphenyl)methyl]-N-[[(2R)-3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140159
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-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 41140060
N'-[(2-chlorophenyl)methyl]-N-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399569
N-ethyl-N'-[[3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 3275625
N-[[(2R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-oxazinan-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42428002
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 41140072

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
The IUPAC name of N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide (CID 42399574) is N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide.
What is the SMILES notation for N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
The canonical SMILES for N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide is Cc1ccc(CNC(=O)C(=O)NC[C@H]2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
The InChIKey is MVUFJYQYXDUEOR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-14-2-4-15(5-3-14)12-22-19(25)20(26)23-13-18-24(10-11-29-18)30(27,28)17-8-6-16(21)7-9-17/h2-9,18H,10-13H2,1H3,(H,22,25)(H,23,26)/t18-/m1/s1.
What are the key properties of N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide?
N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide has a molecular weight of 496.38 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 42399574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).