N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

C32H36N2O3S — CID 126035039

IUPACN-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H36N2O3S/c1-22-3-5-23(6-4-22)21-34(38(2,36)37)30-13-7-27(8-14-30)31(35)33-29-11-9-28(10-12-29)32-18-24-15-25(19-32)17-26(16-24)20-32/h3-14,24-26H,15-21H2,1-2H3,(H,33,35)
InChIKeyQAUZNNLLDCLASP-UHFFFAOYSA-N
MW528.72 g/mol
LogP6.68
Rot. Bonds7

About N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide

N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (PubChem CID 126035039) has the molecular formula C32H36N2O3S and a molecular weight of 528.72 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
PubChem CID126035039
Molecular FormulaC32H36N2O3S
Molecular Weight528.72 g/mol
Exact Mass528.24
IUPAC NameN-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
SMILESCc1ccc(CN(c2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C32H36N2O3S/c1-22-3-5-23(6-4-22)21-34(38(2,36)37)30-13-7-27(8-14-30)31(35)33-29-11-9-28(10-12-29)32-18-24-15-25(19-32)17-26(16-24)20-32/h3-14,24-26H,15-21H2,1-2H3,(H,33,35)
InChIKeyQAUZNNLLDCLASP-UHFFFAOYSA-N
XLogP6.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 126031363
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
N-(3-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1320912
N-[4-(hydrazinecarbonyl)phenyl]-N-[(4-methylphenyl)methyl]methanesulfonamide
CID 91671619
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132639139
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 46771889
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-pyridin-3-ylbenzamide
CID 1298506
ethyl 2-chloro-5-[[4-[(4-methylphenyl)methyl-methylsulfonylamino]benzoyl]amino]benzoate
CID 92681248
N-[4-(1-adamantyl)phenyl]-2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033402
2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192194

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide (CID 126035039) is N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is Cc1ccc(CN(c2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
The InChIKey is QAUZNNLLDCLASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O3S/c1-22-3-5-23(6-4-22)21-34(38(2,36)37)30-13-7-27(8-14-30)31(35)33-29-11-9-28(10-12-29)32-18-24-15-25(19-32)17-26(16-24)20-32/h3-14,24-26H,15-21H2,1-2H3,(H,33,35).
What are the key properties of N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide?
N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide has a molecular weight of 528.72 g/mol, XLogP of 6.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide is sourced from PubChem (CID 126035039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).