ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate

C23H28N2O4S — CID 156846533

IUPACethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)C(C)C2)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-29-22(26)16-30(28)21-10-8-19(9-11-21)23(27)24-12-13-25(18(3)15-24)20-7-5-6-17(2)14-20/h5-11,14,18H,4,12-13,15-16H2,1-3H3
InChIKeyWVPYFMMXLCNPQI-UHFFFAOYSA-N
MW428.55 g/mol
LogP3.02
Rot. Bonds6

About ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate

ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate (PubChem CID 156846533) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
PubChem CID156846533
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate
SMILESCCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)C(C)C2)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-29-22(26)16-30(28)21-10-8-19(9-11-21)23(27)24-12-13-25(18(3)15-24)20-7-5-6-17(2)14-20/h5-11,14,18H,4,12-13,15-16H2,1-3H3
InChIKeyWVPYFMMXLCNPQI-UHFFFAOYSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
CID 156846483
ethyl 2-[4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2-nitrophenyl]sulfinylacetate
CID 156760396
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
ethyl 2-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-nitrophenyl]sulfonylacetate
CID 92695130
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10320792
[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-[5-[[(S)-phenylsulfinyl]methyl]furan-2-yl]methanone
CID 92662326
[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53037672
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
(2E)-2-[[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]methylidene]-4-[(3-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 46374362
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate?
The IUPAC name of ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate (CID 156846533) is ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate.
What is the SMILES notation for ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate?
The canonical SMILES for ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate is CCOC(=O)CS(=O)c1ccc(C(=O)N2CCN(c3cccc(C)c3)C(C)C2)cc1.
What is the InChIKey of ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate?
The InChIKey is WVPYFMMXLCNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-29-22(26)16-30(28)21-10-8-19(9-11-21)23(27)24-12-13-25(18(3)15-24)20-7-5-6-17(2)14-20/h5-11,14,18H,4,12-13,15-16H2,1-3H3.
What are the key properties of ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate?
ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate has a molecular weight of 428.55 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]sulfinylacetate is sourced from PubChem (CID 156846533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).