N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide

C21H26N2O5S — CID 27658888

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-23(4-2)29(25,26)18-9-5-16(6-10-18)8-12-21(24)22-14-17-7-11-19-20(13-17)28-15-27-19/h5-7,9-11,13H,3-4,8,12,14-15H2,1-2H3,(H,22,24)
InChIKeyVFGFQKKVFOKSDS-UHFFFAOYSA-N
MW418.52 g/mol
LogP2.69
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide (PubChem CID 27658888) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
PubChem CID27658888
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide
SMILESCCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O5S/c1-3-23(4-2)29(25,26)18-9-5-16(6-10-18)8-12-21(24)22-14-17-7-11-19-20(13-17)28-15-27-19/h5-7,9-11,13H,3-4,8,12,14-15H2,1-2H3,(H,22,24)
InChIKeyVFGFQKKVFOKSDS-UHFFFAOYSA-N
XLogP2.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(4-sulfamoylphenyl)propanamide
CID 24539703
3-[4-(diethylsulfamoyl)phenyl]-N-[(3-methylphenyl)methyl]propanamide
CID 33281109
N-[[4-(diethylsulfamoyl)phenyl]methyl]-3-(4-fluorophenyl)propanamide
CID 31747284
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254841
N-[(3-bromophenyl)methyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55578028
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26911264
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 60574292
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 126236174
3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358087
3-[4-(diethylsulfamoyl)phenyl]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]propanamide
CID 28562876
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 4590722

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide (CID 27658888) is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide is CCN(CC)S(=O)(=O)c1ccc(CCC(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide?
The InChIKey is VFGFQKKVFOKSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-3-23(4-2)29(25,26)18-9-5-16(6-10-18)8-12-21(24)22-14-17-7-11-19-20(13-17)28-15-27-19/h5-7,9-11,13H,3-4,8,12,14-15H2,1-2H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 2.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(diethylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 27658888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).