N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide

C26H34N2O4S — CID 167339979

IUPACN-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide
SMILESCOc1cc(S(=O)(=O)NC(C)C2CC3CCC2CC3)c(C)cc1NC(=O)c1ccccc1C
InChIInChI=1S/C26H34N2O4S/c1-16-7-5-6-8-21(16)26(29)27-23-13-17(2)25(15-24(23)32-4)33(30,31)28-18(3)22-14-19-9-11-20(22)12-10-19/h5-8,13,15,18-20,22,28H,9-12,14H2,1-4H3,(H,27,29)
InChIKeyQXOWQCGFVMIVQI-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.06
Rot. Bonds7

About N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide

N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide (PubChem CID 167339979) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide
PubChem CID167339979
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC NameN-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide
SMILESCOc1cc(S(=O)(=O)NC(C)C2CC3CCC2CC3)c(C)cc1NC(=O)c1ccccc1C
InChIInChI=1S/C26H34N2O4S/c1-16-7-5-6-8-21(16)26(29)27-23-13-17(2)25(15-24(23)32-4)33(30,31)28-18(3)22-14-19-9-11-20(22)12-10-19/h5-8,13,15,18-20,22,28H,9-12,14H2,1-4H3,(H,27,29)
InChIKeyQXOWQCGFVMIVQI-UHFFFAOYSA-N
XLogP5.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2,5-dimethoxyphenyl]-2-methylbenzamide
CID 167339860
N-[5-methoxy-2-methyl-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide;hydrochloride
CID 167339813
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methoxybenzenesulfonamide
CID 4833444
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-methoxybenzenesulfonamide
CID 98607130
N-[2-chloro-5-methyl-4-[[(1R)-1-(1-methylpiperidin-4-yl)ethyl]sulfamoyl]phenyl]-2-methylbenzamide;hydrochloride
CID 167339793
N-[5-fluoro-2-methyl-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339910
N-[2,3-dichloro-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339679
N-[4-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376413
N-[4-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]sulfamoyl]phenyl]-3,4-dimethoxybenzamide
CID 129376416
2-methyl-N-[2-methyl-4-[1-(oxan-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 166925879
N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167339725
N-(4-chloro-2-methoxy-5-methylphenyl)-2-piperidin-1-ylsulfonylbenzamide
CID 31289322

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide (CID 167339979) is N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide is COc1cc(S(=O)(=O)NC(C)C2CC3CCC2CC3)c(C)cc1NC(=O)c1ccccc1C.
What is the InChIKey of N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide?
The InChIKey is QXOWQCGFVMIVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-16-7-5-6-8-21(16)26(29)27-23-13-17(2)25(15-24(23)32-4)33(30,31)28-18(3)22-14-19-9-11-20(22)12-10-19/h5-8,13,15,18-20,22,28H,9-12,14H2,1-4H3,(H,27,29).
What are the key properties of N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide?
N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide has a molecular weight of 470.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-bicyclo[2.2.2]octanyl)ethylsulfamoyl]-2-methoxy-5-methylphenyl]-2-methylbenzamide is sourced from PubChem (CID 167339979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).