N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

C24H24N2O5S — CID 2209187

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H24N2O5S/c1-17-3-5-18(6-4-17)15-26(32(2,28)29)21-10-8-20(9-11-21)24(27)25-14-19-7-12-22-23(13-19)31-16-30-22/h3-13H,14-16H2,1-2H3,(H,25,27)
InChIKeyIAYVZSKUJAYESS-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.62
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 2209187) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID2209187
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H24N2O5S/c1-17-3-5-18(6-4-17)15-26(32(2,28)29)21-10-8-20(9-11-21)24(27)25-14-19-7-12-22-23(13-19)31-16-30-22/h3-13H,14-16H2,1-2H3,(H,25,27)
InChIKeyIAYVZSKUJAYESS-UHFFFAOYSA-N
XLogP3.62
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-4-methylbenzamide
CID 113067217
N-(1,3-benzodioxol-5-ylmethyl)-4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 9327338
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-methylbenzoyl)amino]thiourea
CID 4849056
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 28571905
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 43878738
4-[(3,5-dimethyl-N-methylsulfonylanilino)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53287344
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 2209187) is N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is IAYVZSKUJAYESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-17-3-5-18(6-4-17)15-26(32(2,28)29)21-10-8-20(9-11-21)24(27)25-14-19-7-12-22-23(13-19)31-16-30-22/h3-13H,14-16H2,1-2H3,(H,25,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 452.53 g/mol, XLogP of 3.62, 7 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)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 2209187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).