4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide

C19H21N3OS — CID 22573799

IUPAC4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide
SMILESNc1cccc(Sc2ccc(C(=O)NC3CN4CCC3C4)cc2)c1
InChIInChI=1S/C19H21N3OS/c20-15-2-1-3-17(10-15)24-16-6-4-13(5-7-16)19(23)21-18-12-22-9-8-14(18)11-22/h1-7,10,14,18H,8-9,11-12,20H2,(H,21,23)
InChIKeyHZJHJNNTDHMJHP-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.85
Rot. Bonds4

About 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide

4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide (PubChem CID 22573799) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide
PubChem CID22573799
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide
SMILESNc1cccc(Sc2ccc(C(=O)NC3CN4CCC3C4)cc2)c1
InChIInChI=1S/C19H21N3OS/c20-15-2-1-3-17(10-15)24-16-6-4-13(5-7-16)19(23)21-18-12-22-9-8-14(18)11-22/h1-7,10,14,18H,8-9,11-12,20H2,(H,21,23)
InChIKeyHZJHJNNTDHMJHP-UHFFFAOYSA-N
XLogP2.85
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.85
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

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22045891
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
5-(3-aminophenyl)-N-[(4S)-1-azabicyclo[2.2.1]heptan-3-yl]furan-2-carboxamide
CID 20815050
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-phenoxybenzamide
CID 22573649
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
3-[4-(1-azabicyclo[3.2.2]nonan-3-ylcarbamoyl)phenyl]sulfanylbenzamide
CID 22573271
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
N-(1-azabicyclo[2.2.1]heptan-3-yl)-1-benzothiophene-6-carboxamide
CID 22481780
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
CID 18383812

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide?
The IUPAC name of 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide (CID 22573799) is 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide.
What is the SMILES notation for 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide?
The canonical SMILES for 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide is Nc1cccc(Sc2ccc(C(=O)NC3CN4CCC3C4)cc2)c1.
What is the InChIKey of 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide?
The InChIKey is HZJHJNNTDHMJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c20-15-2-1-3-17(10-15)24-16-6-4-13(5-7-16)19(23)21-18-12-22-9-8-14(18)11-22/h1-7,10,14,18H,8-9,11-12,20H2,(H,21,23).
What are the key properties of 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide?
4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide has a molecular weight of 339.46 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)sulfanyl-N-(1-azabicyclo[2.2.1]heptan-3-yl)benzamide is sourced from PubChem (CID 22573799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).