N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine

C17H16N4O5S — CID 56909311

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
SMILESO=S(=O)(NCc1ccccc1)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N4O5S/c22-27(23,18-9-12-4-2-1-3-5-12)19-10-16-20-17(26-21-16)13-6-7-14-15(8-13)25-11-24-14/h1-8,18-19H,9-11H2
InChIKeyIVZRBDVAXCAAJM-UHFFFAOYSA-N
MW388.41 g/mol
LogP1.59
Rot. Bonds7

About N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine

N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine (PubChem CID 56909311) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
PubChem CID56909311
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
SMILESO=S(=O)(NCc1ccccc1)NCc1noc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H16N4O5S/c22-27(23,18-9-12-4-2-1-3-5-12)19-10-16-20-17(26-21-16)13-6-7-14-15(8-13)25-11-24-14/h1-8,18-19H,9-11H2
InChIKeyIVZRBDVAXCAAJM-UHFFFAOYSA-N
XLogP1.59
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine
CID 56891299
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-fluorophenyl)propan-2-amine
CID 50975457
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-2-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97126062
5-(1,3-benzodioxol-5-yl)-3-(imidazol-1-ylmethyl)-1,2,4-oxadiazole
CID 53193097
5-(1,3-benzodioxol-5-yl)-N-[(4-methylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83277971
5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-amine
CID 63692453
5-(1,3-benzodioxol-5-yl)-3-iodo-1,2,4-oxadiazole
CID 112572224
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 46995458
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-5-methoxy-1-methyl-1,2,4-triazole-3-carboxamide
CID 157014661
(2R)-N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95205301
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 135112950
5-(1,3-benzodioxol-5-yl)-N-[(4-propan-2-ylphenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 83272993

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine (CID 56909311) is N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine is O=S(=O)(NCc1ccccc1)NCc1noc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine?
The InChIKey is IVZRBDVAXCAAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c22-27(23,18-9-12-4-2-1-3-5-12)19-10-16-20-17(26-21-16)13-6-7-14-15(8-13)25-11-24-14/h1-8,18-19H,9-11H2.
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine?
N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine has a molecular weight of 388.41 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]-1-phenylmethanamine is sourced from PubChem (CID 56909311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).