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

C31H34N2O3S — CID 126031363

IUPACN-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H34N2O3S/c1-37(35,36)33(29-5-3-2-4-6-29)21-22-7-9-26(10-8-22)30(34)32-28-13-11-27(12-14-28)31-18-23-15-24(19-31)17-25(16-23)20-31/h2-14,23-25H,15-21H2,1H3,(H,32,34)
InChIKeyNYELVJYPRMEBDF-UHFFFAOYSA-N
MW514.69 g/mol
LogP6.37
Rot. Bonds7

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

N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 126031363) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID126031363
Molecular FormulaC31H34N2O3S
Molecular Weight514.69 g/mol
Exact Mass514.23
IUPAC NameN-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)c1ccccc1
InChIInChI=1S/C31H34N2O3S/c1-37(35,36)33(29-5-3-2-4-6-29)21-22-7-9-26(10-8-22)30(34)32-28-13-11-27(12-14-28)31-18-23-15-24(19-31)17-25(16-23)20-31/h2-14,23-25H,15-21H2,1H3,(H,32,34)
InChIKeyNYELVJYPRMEBDF-UHFFFAOYSA-N
XLogP6.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(1-adamantyl)phenyl]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035039
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
2-[4-(1-adamantyl)-N-methylsulfonylanilino]-N-phenylacetamide
CID 126191553
4-[(N-methylsulfonylanilino)methyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100502369
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589870
N-[4-(1-adamantyl)phenyl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 126034706
N-[4-(diethylsulfamoyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1295864
4-[benzyl(methylsulfonyl)amino]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589827
N-[3-[methyl(methylsulfonyl)amino]phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1319509
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 100661114
(2S)-2-[[2-[4-(1-adamantyl)-N-methylsulfonylanilino]acetyl]-benzylamino]-N-propan-2-ylpropanamide
CID 100643542
N-(2-bicyclo[2.2.1]heptanyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 2866146

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 126031363) is N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is NYELVJYPRMEBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-37(35,36)33(29-5-3-2-4-6-29)21-22-7-9-26(10-8-22)30(34)32-28-13-11-27(12-14-28)31-18-23-15-24(19-31)17-25(16-23)20-31/h2-14,23-25H,15-21H2,1H3,(H,32,34).
What are the key properties of N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-[4-(1-adamantyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 514.69 g/mol, XLogP of 6.37, 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-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 126031363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).