ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate

C22H24Cl2N2O3S — CID 166723755

IUPACethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C[C@H]2C)cc1Cl
InChIInChI=1S/C22H24Cl2N2O3S/c1-3-29-21(27)14-30-20-8-7-16(11-19(20)24)22(28)26-10-9-25(13-15(26)2)18-6-4-5-17(23)12-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3/t15-/m1/s1
InChIKeyPMNHDQVHBSNUFX-OAHLLOKOSA-N
MW467.42 g/mol
LogP5.00
Rot. Bonds6

About ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate

ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate (PubChem CID 166723755) has the molecular formula C22H24Cl2N2O3S and a molecular weight of 467.42 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate
PubChem CID166723755
Molecular FormulaC22H24Cl2N2O3S
Molecular Weight467.42 g/mol
Exact Mass466.09
IUPAC Nameethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C[C@H]2C)cc1Cl
InChIInChI=1S/C22H24Cl2N2O3S/c1-3-29-21(27)14-30-20-8-7-16(11-19(20)24)22(28)26-10-9-25(13-15(26)2)18-6-4-5-17(23)12-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3/t15-/m1/s1
InChIKeyPMNHDQVHBSNUFX-OAHLLOKOSA-N
XLogP5.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate with MolForge

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Related Compounds

2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfanylacetic acid
CID 156760375
ethyl 2-methyl-4-phenylpiperazine-1-carboxylate
CID 110707926
4-[2-[2-chloro-4-[(3S)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]phenyl]sulfanylacetyl]benzonitrile
CID 166723743
2-[4-[(2R)-4-(1,3-benzodioxol-5-yl)-2-methylpiperazine-1-carbonyl]-2-chlorophenyl]sulfanyl-1-[3-but-3-enyl-3-(methylamino)azetidin-1-yl]ethanone;ethane
CID 178158416
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
ethyl 2-(3-chlorophenyl)sulfanylacetate
CID 62648053
ethyl 2-[2-bromo-4-[(3R)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156846526
ethyl 2-[4-[4-(3-chlorophenyl)-2,2-dimethylpiperazine-1-carbonyl]-2-fluorophenyl]sulfinylacetate
CID 156760428
butan-2-yl 2-[2-chloro-4-[(2S,3S)-4-(3-chlorophenyl)-2,3-dimethylpiperazine-1-carbonyl]phenyl]sulfinylacetate
CID 156760374
1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid
CID 69041209
ethyl 2-[4-[(3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carbonyl]-2,6-difluorophenyl]sulfinylacetate
CID 156846483
2-[4-chloro-6-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 42662773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate (CID 166723755) is ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C[C@H]2C)cc1Cl.
What is the InChIKey of ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate?
The InChIKey is PMNHDQVHBSNUFX-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3S/c1-3-29-21(27)14-30-20-8-7-16(11-19(20)24)22(28)26-10-9-25(13-15(26)2)18-6-4-5-17(23)12-18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate?
ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate has a molecular weight of 467.42 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(2R)-4-(3-chlorophenyl)-2-methylpiperazine-1-carbonyl]phenyl]sulfanylacetate is sourced from PubChem (CID 166723755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).