2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide

C23H28N4O4S — CID 23403513

IUPAC2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C3CCC2CN(CC(=O)Nc2ccccc2C)C3)cc1
InChIInChI=1S/C23H28N4O4S/c1-16-5-3-4-6-22(16)25-23(29)15-26-13-19-9-10-20(14-26)27(19)32(30,31)21-11-7-18(8-12-21)24-17(2)28/h3-8,11-12,19-20H,9-10,13-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyOHOVKIZDOXYHNB-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.43
Rot. Bonds6

About 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide

2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 23403513) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide
PubChem CID23403513
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C3CCC2CN(CC(=O)Nc2ccccc2C)C3)cc1
InChIInChI=1S/C23H28N4O4S/c1-16-5-3-4-6-22(16)25-23(29)15-26-13-19-9-10-20(14-26)27(19)32(30,31)21-11-7-18(8-12-21)24-17(2)28/h3-8,11-12,19-20H,9-10,13-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyOHOVKIZDOXYHNB-UHFFFAOYSA-N
XLogP2.43
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide
CID 23403523
N-(2-methylphenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 7026017
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide;hydrochloride
CID 119918095
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 8743992
2-[1-[2-(2-methylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618917
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[4-(methylamino)piperidin-1-yl]-N-(2-methylphenyl)acetamide
CID 60818956
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
2-[(4-acetamidophenyl)sulfonyl-propylamino]-N-(2-methylphenyl)acetamide
CID 4885065
N-[4-(2-phenylaziridin-1-yl)sulfonylphenyl]acetamide
CID 24882129
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 62046547
2-(azepan-1-yl)-N-[4-[(2R,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51687104

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide (CID 23403513) is 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C3CCC2CN(CC(=O)Nc2ccccc2C)C3)cc1.
What is the InChIKey of 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?
The InChIKey is OHOVKIZDOXYHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-16-5-3-4-6-22(16)25-23(29)15-26-13-19-9-10-20(14-26)27(19)32(30,31)21-11-7-18(8-12-21)24-17(2)28/h3-8,11-12,19-20H,9-10,13-15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?
2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-acetamidophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 23403513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).