N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

C24H23BrN2O5S — CID 126332941

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H23BrN2O5S/c1-17-2-9-21(10-3-17)33(29,30)27(14-18-4-7-20(25)8-5-18)15-24(28)26-13-19-6-11-22-23(12-19)32-16-31-22/h2-12H,13-16H2,1H3,(H,26,28)
InChIKeyOHOLKPYBICHKMH-UHFFFAOYSA-N
MW531.43 g/mol
LogP3.99
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (PubChem CID 126332941) has the molecular formula C24H23BrN2O5S and a molecular weight of 531.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
PubChem CID126332941
Molecular FormulaC24H23BrN2O5S
Molecular Weight531.43 g/mol
Exact Mass530.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H23BrN2O5S/c1-17-2-9-21(10-3-17)33(29,30)27(14-18-4-7-20(25)8-5-18)15-24(28)26-13-19-6-11-22-23(12-19)32-16-31-22/h2-12H,13-16H2,1H3,(H,26,28)
InChIKeyOHOLKPYBICHKMH-UHFFFAOYSA-N
XLogP3.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzenesulfonyl(benzyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 21380257
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874567
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 126325883
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 17457343
N-(4-bromo-2,6-diethylphenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100797939
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(pyridin-4-ylmethyl)amino]acetamide
CID 113151758
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-ethoxypropyl)acetamide
CID 126311474
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(3-ethoxypropyl)acetamide
CID 126331012
N-(1,3-benzodioxol-5-ylmethyl)-2-[benzyl-(2-fluorophenyl)sulfonylamino]acetamide
CID 17436002
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 17402358
N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide (CID 126332941) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc3c(c2)OCO3)Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
The InChIKey is OHOLKPYBICHKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN2O5S/c1-17-2-9-21(10-3-17)33(29,30)27(14-18-4-7-20(25)8-5-18)15-24(28)26-13-19-6-11-22-23(12-19)32-16-31-22/h2-12H,13-16H2,1H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide has a molecular weight of 531.43 g/mol, XLogP of 3.99, 8 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)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 126332941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).