tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate

C23H35ClN2O5S — CID 158882090

IUPACtert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate
SMILESCC(=O)CS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35ClN2O5S/c1-18(27)17-32(29,30)16-15-25(12-9-19-5-7-20(24)8-6-19)21-10-13-26(14-11-21)22(28)31-23(2,3)4/h5-8,21H,9-17H2,1-4H3
InChIKeyJDDOJVLFMJSTQA-UHFFFAOYSA-N
MW487.06 g/mol
LogP3.59
Rot. Bonds9

About tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate

tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate (PubChem CID 158882090) has the molecular formula C23H35ClN2O5S and a molecular weight of 487.06 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate
PubChem CID158882090
Molecular FormulaC23H35ClN2O5S
Molecular Weight487.06 g/mol
Exact Mass486.20
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate
SMILESCC(=O)CS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H35ClN2O5S/c1-18(27)17-32(29,30)16-15-25(12-9-19-5-7-20(24)8-6-19)21-10-13-26(14-11-21)22(28)31-23(2,3)4/h5-8,21H,9-17H2,1-4H3
InChIKeyJDDOJVLFMJSTQA-UHFFFAOYSA-N
XLogP3.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.06
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-(4-chlorophenyl)ethyl-(2-sulfamoylethyl)amino]piperidine-1-carboxylate
CID 121410334
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tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[[[2-(4-chlorophenyl)acetyl]-methylamino]methyl]piperidine-1-carboxylate
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tert-butyl 4-[(2,5-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate (CID 158882090) is tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate is CC(=O)CS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is JDDOJVLFMJSTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O5S/c1-18(27)17-32(29,30)16-15-25(12-9-19-5-7-20(24)8-6-19)21-10-13-26(14-11-21)22(28)31-23(2,3)4/h5-8,21H,9-17H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 487.06 g/mol, XLogP of 3.59, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chlorophenyl)ethyl-[2-(2-oxopropylsulfonyl)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158882090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).