tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate

C25H38N2O6S — CID 59463484

IUPACtert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)C(CC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H38N2O6S/c1-5-32-23(28)22(18-19-8-6-7-9-19)20-10-12-21(13-11-20)34(30,31)27-16-14-26(15-17-27)24(29)33-25(2,3)4/h10-13,19,22H,5-9,14-18H2,1-4H3
InChIKeyZRHLSGXMULMSJN-UHFFFAOYSA-N
MW494.65 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 59463484) has the molecular formula C25H38N2O6S and a molecular weight of 494.65 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID59463484
Molecular FormulaC25H38N2O6S
Molecular Weight494.65 g/mol
Exact Mass494.25
IUPAC Nametert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)C(CC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C25H38N2O6S/c1-5-32-23(28)22(18-19-8-6-7-9-19)20-10-12-21(13-11-20)34(30,31)27-16-14-26(15-17-27)24(29)33-25(2,3)4/h10-13,19,22H,5-9,14-18H2,1-4H3
InChIKeyZRHLSGXMULMSJN-UHFFFAOYSA-N
XLogP4.16
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate (CID 59463484) is tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is CCOC(=O)C(CC1CCCC1)c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is ZRHLSGXMULMSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O6S/c1-5-32-23(28)22(18-19-8-6-7-9-19)20-10-12-21(13-11-20)34(30,31)27-16-14-26(15-17-27)24(29)33-25(2,3)4/h10-13,19,22H,5-9,14-18H2,1-4H3.
What are the key properties of tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 494.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).