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

C17H25BrN4O5S — CID 42399582

IUPACN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN4O5S/c1-21(2)9-3-8-19-16(23)17(24)20-12-15-22(10-11-27-15)28(25,26)14-6-4-13(18)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1
InChIKeyUUMCGNLWIOUSFA-HNNXBMFYSA-N
MW477.38 g/mol
LogP-0.02
Rot. Bonds8

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

N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide (PubChem CID 42399582) has the molecular formula C17H25BrN4O5S and a molecular weight of 477.38 g/mol. Its IUPAC name is N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide.

Molecular Properties

Compound NameN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
PubChem CID42399582
Molecular FormulaC17H25BrN4O5S
Molecular Weight477.38 g/mol
Exact Mass476.07
IUPAC NameN'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide
SMILESCN(C)CCCNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H25BrN4O5S/c1-21(2)9-3-8-19-16(23)17(24)20-12-15-22(10-11-27-15)28(25,26)14-6-4-13(18)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1
InChIKeyUUMCGNLWIOUSFA-HNNXBMFYSA-N
XLogP-0.02
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 5-0.02
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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Related Compounds

N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-methoxyethyl)oxamide
CID 41140060
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-fluorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 16807591
N-[3-(dimethylamino)propyl]-N'-[[(2S)-3-(4-methoxy-3-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]oxamide
CID 41140322
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-(2-phenylethyl)oxamide
CID 41140072
N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 18561370
N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]oxamide
CID 12005846
N'-[[3-(3,4-dimethoxyphenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(dimethylamino)ethyl]oxamide
CID 16807564
dimethyl-[3-[[2-[[(2R)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]methylamino]-2-oxoacetyl]amino]propyl]azanium
CID 7196283
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-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 42399575
N-[2-(dimethylamino)ethyl]-N'-[[3-(4-methoxyphenyl)sulfonyl-1,3-oxazinan-2-yl]methyl]oxamide
CID 16808147

Frequently Asked Questions

What is the IUPAC name of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
The IUPAC name of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide (CID 42399582) is N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide.
What is the SMILES notation for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
The canonical SMILES for N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide is CN(C)CCCNC(=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-[3-(dimethylamino)propyl]oxamide?
The InChIKey is UUMCGNLWIOUSFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25BrN4O5S/c1-21(2)9-3-8-19-16(23)17(24)20-12-15-22(10-11-27-15)28(25,26)14-6-4-13(18)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,19,23)(H,20,24)/t15-/m0/s1.
What are the key properties of N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide?
N'-[[(2S)-3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[3-(dimethylamino)propyl]oxamide has a molecular weight of 477.38 g/mol, XLogP of -0.02, 8 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-[3-(dimethylamino)propyl]oxamide is sourced from PubChem (CID 42399582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).