2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C20H26N3O3S+ — CID 8862919

IUPAC2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCc1ccc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H25N3O3S/c1-3-17-7-6-16(2)22(14-17)15-20(24)21-18-8-10-19(11-9-18)27(25,26)23-12-4-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3/p+1
InChIKeyFDTZLCPETZCLKZ-UHFFFAOYSA-O
MW388.51 g/mol
LogP2.27
Rot. Bonds6

About 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 8862919) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID8862919
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCc1ccc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C20H25N3O3S/c1-3-17-7-6-16(2)22(14-17)15-20(24)21-18-8-10-19(11-9-18)27(25,26)23-12-4-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3/p+1
InChIKeyFDTZLCPETZCLKZ-UHFFFAOYSA-O
XLogP2.27
TPSA70.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8857827
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
2-[(4-ethylphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8907976
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-methylphenyl)acetamide
CID 1291427
N-(4-ethylphenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 7939475
N-(4-ethylphenyl)-2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170608
N-(4-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083492
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromo-4-ethylphenoxy)acetamide
CID 1015110
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 8857820
N-(4-ethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3151854
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
N-ethyl-2-[ethyl-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]amino]acetamide
CID 9432967

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 8862919) is 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is CCc1ccc(C)[n+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is FDTZLCPETZCLKZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-3-17-7-6-16(2)22(14-17)15-20(24)21-18-8-10-19(11-9-18)27(25,26)23-12-4-5-13-23/h6-11,14H,3-5,12-13,15H2,1-2H3/p+1.
What are the key properties of 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 388.51 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 8862919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).