methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

C16H19Cl2NO3S — CID 94038330

IUPACmethyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H19Cl2NO3S/c1-22-16(21)11-4-6-19(7-5-11)15(20)10-23-9-12-2-3-13(17)8-14(12)18/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyMLIUNTSBGLYWQP-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.64
Rot. Bonds5

About methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate

methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 94038330) has the molecular formula C16H19Cl2NO3S and a molecular weight of 376.31 g/mol. Its IUPAC name is methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID94038330
Molecular FormulaC16H19Cl2NO3S
Molecular Weight376.31 g/mol
Exact Mass375.05
IUPAC Namemethyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C16H19Cl2NO3S/c1-22-16(21)11-4-6-19(7-5-11)15(20)10-23-9-12-2-3-13(17)8-14(12)18/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyMLIUNTSBGLYWQP-UHFFFAOYSA-N
XLogP3.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561173
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-(3-hydroxypiperidin-1-yl)ethanone
CID 110903824
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
methyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 43404780
2-[(2,4-dichlorophenyl)methylsulfanyl]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649806
1-[4-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55914884
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
2-[2-(4-methoxycarbonylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 43091410
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009024
3-[1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 60575467

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate (CID 94038330) is methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CSCc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is MLIUNTSBGLYWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3S/c1-22-16(21)11-4-6-19(7-5-11)15(20)10-23-9-12-2-3-13(17)8-14(12)18/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate?
methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 376.31 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 94038330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).