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

C19H19BrClN3O5S — CID 42399575

IUPACN-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrClN3O5S/c20-14-3-7-16(8-4-14)30(27,28)24-9-10-29-17(24)12-23-19(26)18(25)22-11-13-1-5-15(21)6-2-13/h1-8,17H,9-12H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyIYMMXQLFAIHWLH-KRWDZBQOSA-N
MW516.80 g/mol
LogP1.88
Rot. Bonds6

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

N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide (PubChem CID 42399575) has the molecular formula C19H19BrClN3O5S and a molecular weight of 516.80 g/mol. Its IUPAC name is N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide.

Molecular Properties

Compound NameN-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
PubChem CID42399575
Molecular FormulaC19H19BrClN3O5S
Molecular Weight516.80 g/mol
Exact Mass514.99
IUPAC NameN-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H19BrClN3O5S/c20-14-3-7-16(8-4-14)30(27,28)24-9-10-29-17(24)12-23-19(26)18(25)22-11-13-1-5-15(21)6-2-13/h1-8,17H,9-12H2,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyIYMMXQLFAIHWLH-KRWDZBQOSA-N
XLogP1.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.80
LogP ≤ 51.88
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'-[(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'-[(4-chlorophenyl)methyl]-N-[[3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 18561526
N-[[(2R)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-methylphenyl)methyl]oxamide
CID 42399574
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 41092770
N'-[(4-chlorophenyl)methyl]-N-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18561582
N'-benzyl-N-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 18562508
N'-[(2-chlorophenyl)methyl]-N-[[(2R)-3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399537
N'-[(4-chlorophenyl)methyl]-N-[[(2S)-3-(2,5-difluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140270
N'-[(4-chlorophenyl)methyl]-N-[[(2R)-3-thiophen-2-ylsulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 40785461
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 41140072
N'-[(4-fluorophenyl)methyl]-N-[[(2S)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 42399546

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The IUPAC name of N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide (CID 42399575) is N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide.
What is the SMILES notation for N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
The canonical SMILES for N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide is O=C(NCc1ccc(Cl)cc1)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'-[(4-chlorophenyl)methyl]oxamide?
The InChIKey is IYMMXQLFAIHWLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19BrClN3O5S/c20-14-3-7-16(8-4-14)30(27,28)24-9-10-29-17(24)12-23-19(26)18(25)22-11-13-1-5-15(21)6-2-13/h1-8,17H,9-12H2,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide?
N-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide has a molecular weight of 516.80 g/mol, XLogP of 1.88, 6 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'-[(4-chlorophenyl)methyl]oxamide is sourced from PubChem (CID 42399575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).