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

C22H26BrN3O7S — CID 12005822

IUPACN'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C22H26BrN3O7S/c1-31-18-8-3-15(13-19(18)32-2)9-10-24-21(27)22(28)25-14-20-26(11-12-33-20)34(29,30)17-6-4-16(23)5-7-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYCHNNJUCKPRZLN-UHFFFAOYSA-N
MW556.44 g/mol
LogP1.29
Rot. Bonds9

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

N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 12005822) has the molecular formula C22H26BrN3O7S and a molecular weight of 556.44 g/mol. Its IUPAC name is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
PubChem CID12005822
Molecular FormulaC22H26BrN3O7S
Molecular Weight556.44 g/mol
Exact Mass555.07
IUPAC NameN'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C22H26BrN3O7S/c1-31-18-8-3-15(13-19(18)32-2)9-10-24-21(27)22(28)25-14-20-26(11-12-33-20)34(29,30)17-6-4-16(23)5-7-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyYCHNNJUCKPRZLN-UHFFFAOYSA-N
XLogP1.29
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.44
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{[(4-methoxyphenyl)sulfonyl]amino}acetamide
CID 1728984
3-(4-Bromobenzenesulfonyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 4089357
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-{[3-(4-methoxybenzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}ethanediamide
CID 12005839
N1-((3-((4-bromophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(2-methoxyphenethyl)oxalamide
CID 12005846
N1-(3,4-dimethoxyphenethyl)-N2-((3-((4-methoxy-3-methylphenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 12005849
N1-(3,4-dimethoxyphenethyl)-N2-((3-(phenylsulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16807549
N1-((3-((2,5-difluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(3,4-dimethoxyphenethyl)oxalamide
CID 16807571
N1-((3-((4-chlorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(3,4-dimethoxyphenethyl)oxalamide
CID 16807587
N1-(3,4-dimethoxyphenethyl)-N2-((3-tosyloxazolidin-2-yl)methyl)oxalamide
CID 16807598
N-{[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl}-N'-[2-(3,4-dimethoxyphenyl)ethyl]ethanediamide
CID 16810214
N1-(4-methoxyphenethyl)-N2-((3-((4-methoxyphenyl)sulfonyl)oxazolidin-2-yl)methyl)oxalamide
CID 16825524
N-{[3-(benzenesulfonyl)-1,3-oxazolidin-2-yl]methyl}-N'-[2-(4-methoxyphenyl)ethyl]ethanediamide
CID 16825530

Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 12005822) is N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The InChIKey is YCHNNJUCKPRZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O7S/c1-31-18-8-3-15(13-19(18)32-2)9-10-24-21(27)22(28)25-14-20-26(11-12-33-20)34(29,30)17-6-4-16(23)5-7-17/h3-8,13,20H,9-12,14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 556.44 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-bromophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 12005822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).