ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

C22H25N3O6S — CID 55633073

IUPACethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)nc1C
InChIInChI=1S/C22H25N3O6S/c1-4-31-22(28)19-8-9-20(23-15(19)2)21(27)24-10-12-25(13-11-24)32(29,30)18-7-5-6-17(14-18)16(3)26/h5-9,14H,4,10-13H2,1-3H3
InChIKeyOBFNSGOHYYTLTE-UHFFFAOYSA-N
MW459.52 g/mol
LogP1.92
Rot. Bonds6

About ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate

ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (PubChem CID 55633073) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
PubChem CID55633073
Molecular FormulaC22H25N3O6S
Molecular Weight459.52 g/mol
Exact Mass459.15
IUPAC Nameethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)nc1C
InChIInChI=1S/C22H25N3O6S/c1-4-31-22(28)19-8-9-20(23-15(19)2)21(27)24-10-12-25(13-11-24)32(29,30)18-7-5-6-17(14-18)16(3)26/h5-9,14H,4,10-13H2,1-3H3
InChIKeyOBFNSGOHYYTLTE-UHFFFAOYSA-N
XLogP1.92
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-[4-(4-cyanophenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55641603
ethyl 2-methyl-6-[4-(2,3,4-trifluorophenyl)sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630575
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630440
1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-2-ethylbutan-1-one
CID 110818095
1-[3-[4-[2-(2-methoxyethoxy)benzoyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 55996847
ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 793747
3-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
CID 55758399
1-[3-[4-(2-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55966550
(2-amino-2-oxoethyl) 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7914274
1-[4-(3-acetylphenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797800
ethyl 2-methyl-6-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazine-1-carbonyl]pyridine-3-carboxylate
CID 55641823
ethyl 6-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600906

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate (CID 55633073) is ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is CCOC(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)nc1C.
What is the InChIKey of ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
The InChIKey is OBFNSGOHYYTLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-4-31-22(28)19-8-9-20(23-15(19)2)21(27)24-10-12-25(13-11-24)32(29,30)18-7-5-6-17(14-18)16(3)26/h5-9,14H,4,10-13H2,1-3H3.
What are the key properties of ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate?
ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate has a molecular weight of 459.52 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(3-acetylphenyl)sulfonylpiperazine-1-carbonyl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55633073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).