N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide

C14H13F3N4O4S — CID 21190133

IUPACN-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=c1c2cccc3ncc(c(=O)n1CCCCNS(=O)(=O)C(F)(F)F)n32
InChIInChI=1S/C14H13F3N4O4S/c15-14(16,17)26(24,25)19-6-1-2-7-20-12(22)9-4-3-5-11-18-8-10(13(20)23)21(9)11/h3-5,8,19H,1-2,6-7H2
InChIKeyOUNRJBSXHBDOEF-UHFFFAOYSA-N
MW390.34 g/mol
LogP0.67
Rot. Bonds6

About N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide

N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 21190133) has the molecular formula C14H13F3N4O4S and a molecular weight of 390.34 g/mol. Its IUPAC name is N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID21190133
Molecular FormulaC14H13F3N4O4S
Molecular Weight390.34 g/mol
Exact Mass390.06
IUPAC NameN-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide
SMILESO=c1c2cccc3ncc(c(=O)n1CCCCNS(=O)(=O)C(F)(F)F)n32
InChIInChI=1S/C14H13F3N4O4S/c15-14(16,17)26(24,25)19-6-1-2-7-20-12(22)9-4-3-5-11-18-8-10(13(20)23)21(9)11/h3-5,8,19H,1-2,6-7H2
InChIKeyOUNRJBSXHBDOEF-UHFFFAOYSA-N
XLogP0.67
TPSA102.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.34
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide (CID 21190133) is N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide is O=c1c2cccc3ncc(c(=O)n1CCCCNS(=O)(=O)C(F)(F)F)n32.
What is the InChIKey of N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is OUNRJBSXHBDOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O4S/c15-14(16,17)26(24,25)19-6-1-2-7-20-12(22)9-4-3-5-11-18-8-10(13(20)23)21(9)11/h3-5,8,19H,1-2,6-7H2.
What are the key properties of N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide?
N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 390.34 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,7-dioxo-2,6,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-6-yl)butyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 21190133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).