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

C20H21ClN2O3S — CID 11976725

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O3S/c21-16-2-1-3-18(12-16)27(25,26)17-6-4-15(5-7-17)20(24)22-19-13-23-10-8-14(19)9-11-23/h1-7,12,14,19H,8-11,13H2,(H,22,24)/t19-/m0/s1
InChIKeyZHQBDEWFZWMSDS-IBGZPJMESA-N
MW404.92 g/mol
LogP3.00
Rot. Bonds4

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide (PubChem CID 11976725) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
PubChem CID11976725
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C20H21ClN2O3S/c21-16-2-1-3-18(12-16)27(25,26)17-6-4-15(5-7-17)20(24)22-19-13-23-10-8-14(19)9-11-23/h1-7,12,14,19H,8-11,13H2,(H,22,24)/t19-/m0/s1
InChIKeyZHQBDEWFZWMSDS-IBGZPJMESA-N
XLogP3.00
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(4-chlorophenyl)sulfanylbenzamide
CID 22045877
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(3,5-dichlorophenyl)benzamide
CID 23599460
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(3-chlorophenyl)urea
CID 20787787
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-(3-fluorophenyl)benzamide
CID 67326377
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-nitrobenzamide
CID 11471353
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide (CID 11976725) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide is O=C(N[C@H]1CN2CCC1CC2)c1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide?
The InChIKey is ZHQBDEWFZWMSDS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-16-2-1-3-18(12-16)27(25,26)17-6-4-15(5-7-17)20(24)22-19-13-23-10-8-14(19)9-11-23/h1-7,12,14,19H,8-11,13H2,(H,22,24)/t19-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide has a molecular weight of 404.92 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-chlorophenyl)sulfonylbenzamide is sourced from PubChem (CID 11976725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).