1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one

C19H29F9N2O3S — CID 153323763

IUPAC1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one
SMILESCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C19H29F9N2O3S/c1-2-3-4-5-6-7-8-9-10-15(31)29-11-13-30(14-12-29)34(32,33)19(27,28)17(22,23)16(20,21)18(24,25)26/h2-14H2,1H3
InChIKeyUWROGMFXROPUPG-UHFFFAOYSA-N
MW536.50 g/mol
LogP5.42
Rot. Bonds13

About 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one

1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one (PubChem CID 153323763) has the molecular formula C19H29F9N2O3S and a molecular weight of 536.50 g/mol. Its IUPAC name is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one.

Molecular Properties

Compound Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one
PubChem CID153323763
Molecular FormulaC19H29F9N2O3S
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC Name1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one
SMILESCCCCCCCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C19H29F9N2O3S/c1-2-3-4-5-6-7-8-9-10-15(31)29-11-13-30(14-12-29)34(32,33)19(27,28)17(22,23)16(20,21)18(24,25)26/h2-14H2,1H3
InChIKeyUWROGMFXROPUPG-UHFFFAOYSA-N
XLogP5.42
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one?
The IUPAC name of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one (CID 153323763) is 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one.
What is the SMILES notation for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one?
The canonical SMILES for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one is CCCCCCCCCCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one?
The InChIKey is UWROGMFXROPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F9N2O3S/c1-2-3-4-5-6-7-8-9-10-15(31)29-11-13-30(14-12-29)34(32,33)19(27,28)17(22,23)16(20,21)18(24,25)26/h2-14H2,1H3.
What are the key properties of 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one?
1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one has a molecular weight of 536.50 g/mol, XLogP of 5.42, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)piperazin-1-yl]undecan-1-one is sourced from PubChem (CID 153323763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).