N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide

C24H30N2O3S — CID 46559786

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)C3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C24H30N2O3S/c1-16-4-12-22(13-5-16)30(28,29)26(3)21-10-8-19(9-11-21)24(27)25-17(2)23-15-18-6-7-20(23)14-18/h4-5,8-13,17-18,20,23H,6-7,14-15H2,1-3H3,(H,25,27)
InChIKeyFKRKMZTXFGHLHO-UHFFFAOYSA-N
MW426.58 g/mol
LogP4.37
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 46559786) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
PubChem CID46559786
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)C3CC4CCC3C4)cc2)cc1
InChIInChI=1S/C24H30N2O3S/c1-16-4-12-22(13-5-16)30(28,29)26(3)21-10-8-19(9-11-21)24(27)25-17(2)23-15-18-6-7-20(23)14-18/h4-5,8-13,17-18,20,23H,6-7,14-15H2,1-3H3,(H,25,27)
InChIKeyFKRKMZTXFGHLHO-UHFFFAOYSA-N
XLogP4.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methoxy(methyl)sulfamoyl]benzamide
CID 51217175
4-(azepan-1-ylsulfonyl)-N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]benzamide
CID 98287722
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 98202188
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-chlorobenzamide
CID 6979705
N-[(1R)-1-cyclopropylethyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 8855715
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-4-methylbenzamide
CID 129376384
4-[methyl-(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 1308883
[(2S)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 124828655
4-[benzenesulfonyl(methyl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 23229827
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 19583968
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[(4-fluorophenyl)sulfamoyl]benzamide
CID 43009015
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chloro-3-(dimethylsulfamoyl)benzamide
CID 46561051

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide (CID 46559786) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NC(C)C3CC4CCC3C4)cc2)cc1.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is FKRKMZTXFGHLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-16-4-12-22(13-5-16)30(28,29)26(3)21-10-8-19(9-11-21)24(27)25-17(2)23-15-18-6-7-20(23)14-18/h4-5,8-13,17-18,20,23H,6-7,14-15H2,1-3H3,(H,25,27).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 426.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-[methyl-(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 46559786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).