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

C22H26ClN3O7S — CID 16807587

IUPACN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H26ClN3O7S/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)
InChIKeyILMQYQKNUDPUEE-UHFFFAOYSA-N
MW511.98 g/mol
LogP1.18
Rot. Bonds9

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

N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (PubChem CID 16807587) has the molecular formula C22H26ClN3O7S and a molecular weight of 511.98 g/mol. Its IUPAC name is N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
PubChem CID16807587
Molecular FormulaC22H26ClN3O7S
Molecular Weight511.98 g/mol
Exact Mass511.12
IUPAC NameN'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
SMILESCOc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H26ClN3O7S/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)
InChIKeyILMQYQKNUDPUEE-UHFFFAOYSA-N
XLogP1.18
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The IUPAC name of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide (CID 16807587) is N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide.
What is the SMILES notation for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The canonical SMILES for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is COc1ccc(CCNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
The InChIKey is ILMQYQKNUDPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O7S/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-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide?
N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide has a molecular weight of 511.98 g/mol, XLogP of 1.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(4-chlorophenyl)sulfonyl-1,3-oxazolidin-2-yl]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide is sourced from PubChem (CID 16807587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).