N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide

C21H23N3O6S — CID 16867321

IUPACN-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-24(2)31(26,27)17-8-5-14(6-9-17)21(25)22-13-16-12-19(30-23-16)15-7-10-18(28-3)20(11-15)29-4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyJEJBBFKSPYVMAY-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.54
Rot. Bonds8

About N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide

N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 16867321) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID16867321
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC NameN-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide
SMILESCOc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1OC
InChIInChI=1S/C21H23N3O6S/c1-24(2)31(26,27)17-8-5-14(6-9-17)21(25)22-13-16-12-19(30-23-16)15-7-10-18(28-3)20(11-15)29-4/h5-12H,13H2,1-4H3,(H,22,25)
InChIKeyJEJBBFKSPYVMAY-UHFFFAOYSA-N
XLogP2.54
TPSA110.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 16870135
4-tert-butyl-N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867237
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]naphthalene-2-carboxamide
CID 16867283
4-(diethylsulfamoyl)-N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16867195
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-fluorobenzamide
CID 16867253
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-ethylsulfanylbenzamide
CID 16867345
4-methoxy-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866605
N-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16867196
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]cyclopentanecarboxamide
CID 16867224
2-[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]-N-[3-(dimethylamino)propyl]acetamide
CID 16879285
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-(3-methylphenyl)acetamide
CID 16867314
4-methoxy-N-[[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866986

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide (CID 16867321) is N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide is COc1ccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)no2)cc1OC.
What is the InChIKey of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is JEJBBFKSPYVMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-24(2)31(26,27)17-8-5-14(6-9-17)21(25)22-13-16-12-19(30-23-16)15-7-10-18(28-3)20(11-15)29-4/h5-12H,13H2,1-4H3,(H,22,25).
What are the key properties of N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide?
N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 445.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 16867321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).