1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

C9H13F8N3O6S3 — CID 91493360

IUPAC1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F8N3O6S3/c1-19-2-4-20(5-3-19)29(25,26)8(13,14)7(11,12)6(10)27(21,22)18-28(23,24)9(15,16)17/h6,18H,2-5H2,1H3
InChIKeyQYAYUERZCKMTMC-UHFFFAOYSA-N
MW507.40 g/mol
LogP-0.14
Rot. Bonds7

About 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide

1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (PubChem CID 91493360) has the molecular formula C9H13F8N3O6S3 and a molecular weight of 507.40 g/mol. Its IUPAC name is 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.

Molecular Properties

Compound Name1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
PubChem CID91493360
Molecular FormulaC9H13F8N3O6S3
Molecular Weight507.40 g/mol
Exact Mass506.98
IUPAC Name1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
SMILESCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H13F8N3O6S3/c1-19-2-4-20(5-3-19)29(25,26)8(13,14)7(11,12)6(10)27(21,22)18-28(23,24)9(15,16)17/h6,18H,2-5H2,1H3
InChIKeyQYAYUERZCKMTMC-UHFFFAOYSA-N
XLogP-0.14
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The IUPAC name of 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide (CID 91493360) is 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide.
What is the SMILES notation for 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The canonical SMILES for 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is CN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
The InChIKey is QYAYUERZCKMTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F8N3O6S3/c1-19-2-4-20(5-3-19)29(25,26)8(13,14)7(11,12)6(10)27(21,22)18-28(23,24)9(15,16)17/h6,18H,2-5H2,1H3.
What are the key properties of 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide?
1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide has a molecular weight of 507.40 g/mol, XLogP of -0.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide is sourced from PubChem (CID 91493360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).