methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

C22H24ClN3O4S — CID 55532998

IUPACmethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2ccccc2SCC(N)=O)CC1
InChIInChI=1S/C22H24ClN3O4S/c1-30-22(29)20(15-6-2-4-8-17(15)23)25-10-12-26(13-11-25)21(28)16-7-3-5-9-18(16)31-14-19(24)27/h2-9,20H,10-14H2,1H3,(H2,24,27)
InChIKeyXWIQFFWMEBIBPQ-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.59
Rot. Bonds7

About methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate

methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (PubChem CID 55532998) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
PubChem CID55532998
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Namemethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
SMILESCOC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2ccccc2SCC(N)=O)CC1
InChIInChI=1S/C22H24ClN3O4S/c1-30-22(29)20(15-6-2-4-8-17(15)23)25-10-12-26(13-11-25)21(28)16-7-3-5-9-18(16)31-14-19(24)27/h2-9,20H,10-14H2,1H3,(H2,24,27)
InChIKeyXWIQFFWMEBIBPQ-UHFFFAOYSA-N
XLogP2.59
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 42925972
methyl 2-(2-chlorophenyl)-2-[4-(3-ethoxy-4-methoxybenzoyl)piperazin-1-yl]acetate
CID 46553316
methyl (2S)-2-[4-[(2S)-2-[(2-chlorobenzoyl)amino]propanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 31882195
2-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]phenyl]sulfanylacetamide
CID 60556704
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
methyl (2S)-2-(2-chlorophenyl)-2-[4-(3-phenylpropanoyl)piperazin-1-yl]acetate
CID 25471955
methyl 2-(4-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-yl]acetate
CID 46431394
methyl 2-(2-chlorophenyl)-2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]acetate
CID 55492463
(2-chlorophenyl)-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]methanone
CID 55362493
methyl 2-(2-chlorophenyl)-2-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]acetate
CID 42932123
methyl (2R)-2-(2-chlorophenyl)-2-[4-(2-methyl-1,3-dioxoisoindole-5-carbonyl)piperazin-1-yl]acetate
CID 51929508
methyl (2S)-2-[4-[(2S)-2-acetamido-3-methylbutanoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate
CID 37140293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The IUPAC name of methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate (CID 55532998) is methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate.
What is the SMILES notation for methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The canonical SMILES for methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is COC(=O)C(c1ccccc1Cl)N1CCN(C(=O)c2ccccc2SCC(N)=O)CC1.
What is the InChIKey of methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
The InChIKey is XWIQFFWMEBIBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-30-22(29)20(15-6-2-4-8-17(15)23)25-10-12-26(13-11-25)21(28)16-7-3-5-9-18(16)31-14-19(24)27/h2-9,20H,10-14H2,1H3,(H2,24,27).
What are the key properties of methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate?
methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate has a molecular weight of 461.97 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperazin-1-yl]-2-(2-chlorophenyl)acetate is sourced from PubChem (CID 55532998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).