N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide

C21H25N3O3S2 — CID 18383794

IUPACN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide
SMILESCC1C(NC(=O)c2ccc(Sc3ccccc3S(N)(=O)=O)cc2)C2CCN1CC2
InChIInChI=1S/C21H25N3O3S2/c1-14-20(15-10-12-24(14)13-11-15)23-21(25)16-6-8-17(9-7-16)28-18-4-2-3-5-19(18)29(22,26)27/h2-9,14-15,20H,10-13H2,1H3,(H,23,25)(H2,22,26,27)
InChIKeyPWMGEIHVOZFWQW-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.70
Rot. Bonds5

About N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide

N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide (PubChem CID 18383794) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide
PubChem CID18383794
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameN-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide
SMILESCC1C(NC(=O)c2ccc(Sc3ccccc3S(N)(=O)=O)cc2)C2CCN1CC2
InChIInChI=1S/C21H25N3O3S2/c1-14-20(15-10-12-24(14)13-11-15)23-21(25)16-6-8-17(9-7-16)28-18-4-2-3-5-19(18)29(22,26)27/h2-9,14-15,20H,10-13H2,1H3,(H,23,25)(H2,22,26,27)
InChIKeyPWMGEIHVOZFWQW-UHFFFAOYSA-N
XLogP2.70
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide?
The IUPAC name of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide (CID 18383794) is N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide.
What is the SMILES notation for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide?
The canonical SMILES for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide is CC1C(NC(=O)c2ccc(Sc3ccccc3S(N)(=O)=O)cc2)C2CCN1CC2.
What is the InChIKey of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide?
The InChIKey is PWMGEIHVOZFWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14-20(15-10-12-24(14)13-11-15)23-21(25)16-6-8-17(9-7-16)28-18-4-2-3-5-19(18)29(22,26)27/h2-9,14-15,20H,10-13H2,1H3,(H,23,25)(H2,22,26,27).
What are the key properties of N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide?
N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide has a molecular weight of 431.58 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-azabicyclo[2.2.2]octan-3-yl)-4-(2-sulfamoylphenyl)sulfanylbenzamide is sourced from PubChem (CID 18383794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).