2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C19H29N4O3S+ — CID 8717458

IUPAC2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H28N4O3S/c24-19(16-23-12-9-21(10-13-23)11-14-23)20-17-5-4-6-18(15-17)27(25,26)22-7-2-1-3-8-22/h4-6,15H,1-3,7-14,16H2/p+1
InChIKeyUNLVZJRUSDJCTF-UHFFFAOYSA-O
MW393.53 g/mol
LogP0.95
Rot. Bonds5

About 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 8717458) has the molecular formula C19H29N4O3S+ and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID8717458
Molecular FormulaC19H29N4O3S+
Molecular Weight393.53 g/mol
Exact Mass393.20
IUPAC Name2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(C[N+]12CCN(CC1)CC2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H28N4O3S/c24-19(16-23-12-9-21(10-13-23)11-14-23)20-17-5-4-6-18(15-17)27(25,26)22-7-2-1-3-8-22/h4-6,15H,1-3,7-14,16H2/p+1
InChIKeyUNLVZJRUSDJCTF-UHFFFAOYSA-O
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737
2-naphthalen-1-yl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926207
4-amino-N-(3-piperidin-1-ylsulfonylphenyl)butanamide
CID 119262517
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-pyrazol-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 39723892
2-(cyclopropylmethylamino)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119672230
2-(cyclooctylamino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9265434
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
CID 119911319

Frequently Asked Questions

What is the IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 8717458) is 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is O=C(C[N+]12CCN(CC1)CC2)Nc1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is UNLVZJRUSDJCTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N4O3S/c24-19(16-23-12-9-21(10-13-23)11-14-23)20-17-5-4-6-18(15-17)27(25,26)22-7-2-1-3-8-22/h4-6,15H,1-3,7-14,16H2/p+1.
What are the key properties of 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 393.53 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 8717458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).