tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate

C22H32ClN3O5S — CID 126668163

IUPACtert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1CS(=O)(=O)N1CCNC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H32ClN3O5S/c1-22(2,3)31-21(28)26-10-8-20(27)13-19(26)15-32(29,30)25-11-9-24-18(14-25)12-16-4-6-17(23)7-5-16/h4-7,18-19,24H,8-15H2,1-3H3
InChIKeyMDGOVHOMFJRAOG-UHFFFAOYSA-N
MW486.03 g/mol
LogP2.45
Rot. Bonds5

About tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate

tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 126668163) has the molecular formula C22H32ClN3O5S and a molecular weight of 486.03 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
PubChem CID126668163
Molecular FormulaC22H32ClN3O5S
Molecular Weight486.03 g/mol
Exact Mass485.18
IUPAC Nametert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1CS(=O)(=O)N1CCNC(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H32ClN3O5S/c1-22(2,3)31-21(28)26-10-8-20(27)13-19(26)15-32(29,30)25-11-9-24-18(14-25)12-16-4-6-17(23)7-5-16/h4-7,18-19,24H,8-15H2,1-3H3
InChIKeyMDGOVHOMFJRAOG-UHFFFAOYSA-N
XLogP2.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate;(2S)-2-[(4-chlorophenyl)methyl]-4-methylpiperidin-4-ol;hydrochloride
CID 158696797
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722
tert-butyl 2-[(4-chlorophenyl)methyl]-3-hydroxyazetidine-1-carboxylate
CID 126652464
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfonylpiperidine-1-carboxylate
CID 169321059
tert-butyl (4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine-1-carboxylate;(4R)-2-[(4-chlorophenyl)methyl]-4-methoxypiperidine;deuterio(fluoro)methane;methane;hydrochloride
CID 158123338
CID 161010257
CID 161010257
tert-butyl (2S)-2-[(4-chlorophenyl)methyl]-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 155765912
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
tert-butyl (2R)-2-[[(4-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173543
tert-butyl (2R,5R)-2-[(4-chlorophenyl)methyl]-5-methylsulfanylpiperidine-1-carboxylate
CID 169321166
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate (CID 126668163) is tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1CS(=O)(=O)N1CCNC(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is MDGOVHOMFJRAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O5S/c1-22(2,3)31-21(28)26-10-8-20(27)13-19(26)15-32(29,30)25-11-9-24-18(14-25)12-16-4-6-17(23)7-5-16/h4-7,18-19,24H,8-15H2,1-3H3.
What are the key properties of tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 486.03 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylmethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 126668163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).