1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide

C14H19F3N4O3S — CID 140983540

IUPAC1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide
SMILESO=C1C2CNC3=CC=CC(CN1CCCCNS(=O)(=O)C(F)(F)F)N32
InChIInChI=1S/C14H19F3N4O3S/c15-14(16,17)25(23,24)19-6-1-2-7-20-9-10-4-3-5-12-18-8-11(13(20)22)21(10)12/h3-5,10-11,18-19H,1-2,6-9H2
InChIKeySQJXZQWTJXVAQS-UHFFFAOYSA-N
MW380.39 g/mol
LogP0.10
Rot. Bonds6

About 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide

1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide (PubChem CID 140983540) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide
PubChem CID140983540
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
IUPAC Name1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide
SMILESO=C1C2CNC3=CC=CC(CN1CCCCNS(=O)(=O)C(F)(F)F)N32
InChIInChI=1S/C14H19F3N4O3S/c15-14(16,17)25(23,24)19-6-1-2-7-20-9-10-4-3-5-12-18-8-11(13(20)22)21(10)12/h3-5,10-11,18-19H,1-2,6-9H2
InChIKeySQJXZQWTJXVAQS-UHFFFAOYSA-N
XLogP0.10
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide (CID 140983540) is 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide is O=C1C2CNC3=CC=CC(CN1CCCCNS(=O)(=O)C(F)(F)F)N32.
What is the InChIKey of 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide?
The InChIKey is SQJXZQWTJXVAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O3S/c15-14(16,17)25(23,24)19-6-1-2-7-20-9-10-4-3-5-12-18-8-11(13(20)22)21(10)12/h3-5,10-11,18-19H,1-2,6-9H2.
What are the key properties of 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide?
1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide has a molecular weight of 380.39 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[4-(5-oxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1(11),9-dien-6-yl)butyl]methanesulfonamide is sourced from PubChem (CID 140983540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).