N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide

C20H21ClN2OS — CID 22045877

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2OS/c21-16-3-7-18(8-4-16)25-17-5-1-15(2-6-17)20(24)22-19-13-23-11-9-14(19)10-12-23/h1-8,14,19H,9-13H2,(H,22,24)
InChIKeyVVUNRDYWAFUAPR-UHFFFAOYSA-N
MW372.92 g/mol
LogP4.32
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide (PubChem CID 22045877) has the molecular formula C20H21ClN2OS and a molecular weight of 372.92 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
PubChem CID22045877
Molecular FormulaC20H21ClN2OS
Molecular Weight372.92 g/mol
Exact Mass372.11
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
SMILESO=C(NC1CN2CCC1CC2)c1ccc(Sc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClN2OS/c21-16-3-7-18(8-4-16)25-17-5-1-15(2-6-17)20(24)22-19-13-23-11-9-14(19)10-12-23/h1-8,14,19H,9-13H2,(H,22,24)
InChIKeyVVUNRDYWAFUAPR-UHFFFAOYSA-N
XLogP4.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorothiophen-2-yl)sulfanylbenzamide
CID 18383467
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-chlorophenyl)sulfanylbenzamide
CID 18383684
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(iodomethylsulfanyl)benzamide
CID 89102396
4-[(6-acetyl-3-pyridinyl)sulfanyl]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 18337451
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-methoxyphenyl)sulfanylbenzamide
CID 22045891
N-(1-azabicyclo[2.2.1]heptan-3-yl)-4-(4-chlorophenoxy)benzamide
CID 22573492
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3,4-oxadiazol-2-ylsulfanyl)benzamide
CID 18383636
4-(5-acetylfuran-2-yl)sulfanyl-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide
CID 18383861
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[(5-cyano-1H-pyrrol-2-yl)sulfanyl]benzamide
CID 18383812
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[5-(trifluoromethyl)thiophen-2-yl]sulfanylbenzamide
CID 18399885

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide (CID 22045877) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide is O=C(NC1CN2CCC1CC2)c1ccc(Sc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide?
The InChIKey is VVUNRDYWAFUAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2OS/c21-16-3-7-18(8-4-16)25-17-5-1-15(2-6-17)20(24)22-19-13-23-11-9-14(19)10-12-23/h1-8,14,19H,9-13H2,(H,22,24).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide has a molecular weight of 372.92 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide is sourced from PubChem (CID 22045877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).