tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate

C22H33N3O5S — CID 139989216

IUPACtert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-17(26)23-13-15-24(16-14-23)18-5-7-19(8-6-18)31(28,29)20-9-11-25(12-10-20)21(27)30-22(2,3)4/h5-8,20H,9-16H2,1-4H3
InChIKeyCBAYOIJVJDFVPA-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 139989216) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID139989216
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
InChIInChI=1S/C22H33N3O5S/c1-17(26)23-13-15-24(16-14-23)18-5-7-19(8-6-18)31(28,29)20-9-11-25(12-10-20)21(27)30-22(2,3)4/h5-8,20H,9-16H2,1-4H3
InChIKeyCBAYOIJVJDFVPA-UHFFFAOYSA-N
XLogP2.53
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
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tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
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tert-butyl 4-[2-[4-(4-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate (CID 139989216) is tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate is CC(=O)N1CCN(c2ccc(S(=O)(=O)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is CBAYOIJVJDFVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-17(26)23-13-15-24(16-14-23)18-5-7-19(8-6-18)31(28,29)20-9-11-25(12-10-20)21(27)30-22(2,3)4/h5-8,20H,9-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 139989216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).