3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide

C22H25N3O2S — CID 22573271

IUPAC3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide
SMILESNC(=O)c1cccc(Sc2ccc(C(=O)NC3CC4CCN(CC4)C3)cc2)c1
InChIInChI=1S/C22H25N3O2S/c23-21(26)17-2-1-3-20(13-17)28-19-6-4-16(5-7-19)22(27)24-18-12-15-8-10-25(14-18)11-9-15/h1-7,13,15,18H,8-12,14H2,(H2,23,26)(H,24,27)
InChIKeyIRPXMCDXTMISLE-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.15
Rot. Bonds5

About 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide

3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide (PubChem CID 22573271) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide.

Molecular Properties

Compound Name3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide
PubChem CID22573271
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide
SMILESNC(=O)c1cccc(Sc2ccc(C(=O)NC3CC4CCN(CC4)C3)cc2)c1
InChIInChI=1S/C22H25N3O2S/c23-21(26)17-2-1-3-20(13-17)28-19-6-4-16(5-7-19)22(27)24-18-12-15-8-10-25(14-18)11-9-15/h1-7,13,15,18H,8-12,14H2,(H2,23,26)(H,24,27)
InChIKeyIRPXMCDXTMISLE-UHFFFAOYSA-N
XLogP3.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide?
The IUPAC name of 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide (CID 22573271) is 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide.
What is the SMILES notation for 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide?
The canonical SMILES for 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide is NC(=O)c1cccc(Sc2ccc(C(=O)NC3CC4CCN(CC4)C3)cc2)c1.
What is the InChIKey of 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide?
The InChIKey is IRPXMCDXTMISLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c23-21(26)17-2-1-3-20(13-17)28-19-6-4-16(5-7-19)22(27)24-18-12-15-8-10-25(14-18)11-9-15/h1-7,13,15,18H,8-12,14H2,(H2,23,26)(H,24,27).
What are the key properties of 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide?
3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide has a molecular weight of 395.53 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide is sourced from PubChem (CID 22573271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).