tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate

C18H26FN3O5S — CID 9046993

IUPACtert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O5S/c1-18(2,3)27-17(24)20-9-8-16(23)21-10-12-22(13-11-21)28(25,26)15-7-5-4-6-14(15)19/h4-7H,8-13H2,1-3H3,(H,20,24)
InChIKeyNMPZIHURZDNFOD-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.57
Rot. Bonds5

About tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate (PubChem CID 9046993) has the molecular formula C18H26FN3O5S and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
PubChem CID9046993
Molecular FormulaC18H26FN3O5S
Molecular Weight415.49 g/mol
Exact Mass415.16
IUPAC Nametert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C18H26FN3O5S/c1-18(2,3)27-17(24)20-9-8-16(23)21-10-12-22(13-11-21)28(25,26)15-7-5-4-6-14(15)19/h4-7H,8-13H2,1-3H3,(H,20,24)
InChIKeyNMPZIHURZDNFOD-UHFFFAOYSA-N
XLogP1.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl N-[3-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]carbamate
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tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate (CID 9046993) is tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is NMPZIHURZDNFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O5S/c1-18(2,3)27-17(24)20-9-8-16(23)21-10-12-22(13-11-21)28(25,26)15-7-5-4-6-14(15)19/h4-7H,8-13H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 9046993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).