N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide

C22H21N3O6S — CID 46394534

IUPACN-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
SMILESCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21N3O6S/c1-14-22(24-15(2)26)20(31-25-14)10-5-16-3-7-18(8-4-16)32(27,28)23-12-17-6-9-19-21(11-17)30-13-29-19/h3-11,23H,12-13H2,1-2H3,(H,24,26)/b10-5-
InChIKeyXCJBYRYPACWXMS-YHYXMXQVSA-N
MW455.49 g/mol
LogP3.32
Rot. Bonds7

About N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide

N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide (PubChem CID 46394534) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
PubChem CID46394534
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC NameN-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide
SMILESCC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H21N3O6S/c1-14-22(24-15(2)26)20(31-25-14)10-5-16-3-7-18(8-4-16)32(27,28)23-12-17-6-9-19-21(11-17)30-13-29-19/h3-11,23H,12-13H2,1-2H3,(H,24,26)/b10-5-
InChIKeyXCJBYRYPACWXMS-YHYXMXQVSA-N
XLogP3.32
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(Z)-2-[4-(ethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]cyclopropanecarboxamide
CID 46394651
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)urea
CID 2738946
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110731011
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
CID 57405329
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
N-(1,3-benzodioxol-5-ylmethyl)-4-hexylbenzenesulfonamide
CID 84556940
N-[3-methyl-5-[(Z)-2-[4-(3-phenylpropylsulfamoyl)phenyl]ethenyl]-1,2-oxazol-4-yl]propanamide
CID 50838994
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The IUPAC name of N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide (CID 46394534) is N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide.
What is the SMILES notation for N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The canonical SMILES for N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide is CC(=O)Nc1c(C)noc1/C=C\c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
The InChIKey is XCJBYRYPACWXMS-YHYXMXQVSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-14-22(24-15(2)26)20(31-25-14)10-5-16-3-7-18(8-4-16)32(27,28)23-12-17-6-9-19-21(11-17)30-13-29-19/h3-11,23H,12-13H2,1-2H3,(H,24,26)/b10-5-.
What are the key properties of N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide?
N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]ethenyl]-3-methyl-1,2-oxazol-4-yl]acetamide is sourced from PubChem (CID 46394534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).