N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide

C26H30N2O3S — CID 43907434

IUPACN-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H30N2O3S/c1-20(2)18-25(22-10-6-4-7-11-22)27-26(29)23-16-14-21(15-17-23)19-28(32(3,30)31)24-12-8-5-9-13-24/h4-17,20,25H,18-19H2,1-3H3,(H,27,29)
InChIKeyNCDZLJDKKONFJU-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.17
Rot. Bonds9

About N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide

N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 43907434) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID43907434
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC NameN-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCC(C)CC(NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1
InChIInChI=1S/C26H30N2O3S/c1-20(2)18-25(22-10-6-4-7-11-22)27-26(29)23-16-14-21(15-17-23)19-28(32(3,30)31)24-12-8-5-9-13-24/h4-17,20,25H,18-19H2,1-3H3,(H,27,29)
InChIKeyNCDZLJDKKONFJU-UHFFFAOYSA-N
XLogP5.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(3-methyl-1-phenylbutyl)benzamide
CID 43905761
4-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 94020257
N-[(1S)-1-(4-methylphenyl)propyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 92680361
4-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 1106273
N-(2-methylpropyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1106193
4-[(N-methylsulfonylanilino)methyl]-N-[2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]propyl]benzamide
CID 3119032
4-[benzyl(methylsulfonyl)amino]-N-(3-methylbutan-2-yl)benzamide
CID 133243740
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(1-phenylethyl)benzamide
CID 2884769
4-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568364
4-[benzyl(methylsulfonyl)amino]-N-(2-phenylpropyl)benzamide
CID 133185354
4-[benzenesulfonyl(methyl)amino]-N-[(1S)-3-methyl-1-phenylbutyl]benzamide
CID 92646480

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 43907434) is N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide is CC(C)CC(NC(=O)c1ccc(CN(c2ccccc2)S(C)(=O)=O)cc1)c1ccccc1.
What is the InChIKey of N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is NCDZLJDKKONFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-20(2)18-25(22-10-6-4-7-11-22)27-26(29)23-16-14-21(15-17-23)19-28(32(3,30)31)24-12-8-5-9-13-24/h4-17,20,25H,18-19H2,1-3H3,(H,27,29).
What are the key properties of N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 450.60 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-phenylbutyl)-4-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 43907434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).