N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide

C10H14F7N3O5S3 — CID 118343618

IUPACN-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)CSNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14F7N3O5S3/c1-7(21)19-2-4-20(5-3-19)28(24,25)9(13,14)8(11,12)6-26-18-27(22,23)10(15,16)17/h18H,2-6H2,1H3
InChIKeyQVUAQTMDLMQPIO-UHFFFAOYSA-N
MW485.43 g/mol
LogP0.80
Rot. Bonds7

About N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide

N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide (PubChem CID 118343618) has the molecular formula C10H14F7N3O5S3 and a molecular weight of 485.43 g/mol. Its IUPAC name is N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide
PubChem CID118343618
Molecular FormulaC10H14F7N3O5S3
Molecular Weight485.43 g/mol
Exact Mass485.00
IUPAC NameN-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide
SMILESCC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)CSNS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C10H14F7N3O5S3/c1-7(21)19-2-4-20(5-3-19)28(24,25)9(13,14)8(11,12)6-26-18-27(22,23)10(15,16)17/h18H,2-6H2,1H3
InChIKeyQVUAQTMDLMQPIO-UHFFFAOYSA-N
XLogP0.80
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide with MolForge

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Related Compounds

1-(4-Ethylsulfonylpiperazin-1-yl)-3,3,3-trifluoropropan-1-one
CID 46199858
1,1-Difluoro-2-(4-methylpiperazin-1-yl)-2-oxoethanesulfonate
CID 58491328
3-(4-Acetylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 60139996
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 68198417
1,1-difluoro-N-methylsulfonyl-2-oxo-2-piperidin-1-ylethanesulfonamide
CID 71182590
3-(4-acetylpiperazin-1-yl)sulfonyl-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 88487593
1-[4-[1,1,2,2,3,3-Hexafluoro-3-(hydroxymethylsulfonyl)propyl]sulfonylpiperazin-1-yl]ethanone
CID 88919305
N,N-dibutyl-2-fluoro-2-(trifluoromethylsulfonylsulfamoyl)acetamide
CID 88989190
1-[4-(3-Ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonylpiperazin-1-yl]ethanone
CID 89032141
1-fluoro-2-oxo-2-piperidin-1-yl-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 90268249
1,2,2,3,3-pentafluoro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 91493360
1-[4-(1,1,2,2,3,3-Hexafluoro-3-methylsulfonylpropyl)sulfonylpiperazin-1-yl]ethanone
CID 122435382

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide (CID 118343618) is N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide is CC(=O)N1CCN(S(=O)(=O)C(F)(F)C(F)(F)CSNS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide?
The InChIKey is QVUAQTMDLMQPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F7N3O5S3/c1-7(21)19-2-4-20(5-3-19)28(24,25)9(13,14)8(11,12)6-26-18-27(22,23)10(15,16)17/h18H,2-6H2,1H3.
What are the key properties of N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide?
N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide has a molecular weight of 485.43 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetylpiperazin-1-yl)sulfonyl-2,2,3,3-tetrafluoropropyl]sulfanyl-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 118343618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).