4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide

C21H25N3OS — CID 22573724

IUPAC4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide
SMILESNc1ccc(Sc2ccc(C(=O)NC3CC4CCN(CC4)C3)cc2)cc1
InChIInChI=1S/C21H25N3OS/c22-17-3-7-20(8-4-17)26-19-5-1-16(2-6-19)21(25)23-18-13-15-9-11-24(14-18)12-10-15/h1-8,15,18H,9-14,22H2,(H,23,25)
InChIKeyCSUJGEOIUYNNLS-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.63
Rot. Bonds4

About 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide

4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide (PubChem CID 22573724) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide.

Molecular Properties

Compound Name4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide
PubChem CID22573724
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide
SMILESNc1ccc(Sc2ccc(C(=O)NC3CC4CCN(CC4)C3)cc2)cc1
InChIInChI=1S/C21H25N3OS/c22-17-3-7-20(8-4-17)26-19-5-1-16(2-6-19)21(25)23-18-13-15-9-11-24(14-18)12-10-15/h1-8,15,18H,9-14,22H2,(H,23,25)
InChIKeyCSUJGEOIUYNNLS-UHFFFAOYSA-N
XLogP3.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide
CID 22573271
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-phenylsulfanylbenzamide
CID 22573759
N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(1,3-thiazol-5-ylsulfanyl)benzamide
CID 22573621
N-(1-azabicyclo[3.2.2]nonan-3-yl)-4-(3H-1,2-thiazol-2-ylsulfanyl)benzamide
CID 22573639
5-amino-N-(1-azabicyclo[3.2.2]nonan-3-yl)naphthalene-2-carboxamide
CID 22243655
N-(1-azabicyclo[3.2.2]nonan-3-yl)-1-benzothiophene-5-carboxamide
CID 22481698
N-(1-azabicyclo[3.2.1]octan-3-yl)-4-[(5-methoxy-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 22573515
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
N-(1-azabicyclo[3.2.2]nonan-3-yl)-1-benzothiophene-6-carboxamide
CID 22481751
4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide
CID 22573799
4-(4-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide
CID 22573762
N-(1-azabicyclo[3.2.2]nonan-3-yl)-7-methoxynaphthalene-2-carboxamide
CID 22243566

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide?
The IUPAC name of 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide (CID 22573724) is 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide.
What is the SMILES notation for 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide?
The canonical SMILES for 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide is Nc1ccc(Sc2ccc(C(=O)NC3CC4CCN(CC4)C3)cc2)cc1.
What is the InChIKey of 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide?
The InChIKey is CSUJGEOIUYNNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c22-17-3-7-20(8-4-17)26-19-5-1-16(2-6-19)21(25)23-18-13-15-9-11-24(14-18)12-10-15/h1-8,15,18H,9-14,22H2,(H,23,25).
What are the key properties of 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide?
4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide has a molecular weight of 367.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide is sourced from PubChem (CID 22573724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).