2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide

C18H21F4N3O2S2 — CID 20651581

IUPAC2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C18H21F4N3O2S2/c19-13-7-6-12-4-3-5-15-16(14(12)10-13)25-17(28-15)23-8-1-2-9-24-29(26,27)11-18(20,21)22/h6-7,10,24H,1-5,8-9,11H2,(H,23,25)
InChIKeyLSOXJBOIOVVGQF-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.11
Rot. Bonds8

About 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide

2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide (PubChem CID 20651581) has the molecular formula C18H21F4N3O2S2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide
PubChem CID20651581
Molecular FormulaC18H21F4N3O2S2
Molecular Weight451.51 g/mol
Exact Mass451.10
IUPAC Name2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIInChI=1S/C18H21F4N3O2S2/c19-13-7-6-12-4-3-5-15-16(14(12)10-13)25-17(28-15)23-8-1-2-9-24-29(26,27)11-18(20,21)22/h6-7,10,24H,1-5,8-9,11H2,(H,23,25)
InChIKeyLSOXJBOIOVVGQF-UHFFFAOYSA-N
XLogP4.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide (CID 20651581) is 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide?
The InChIKey is LSOXJBOIOVVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4N3O2S2/c19-13-7-6-12-4-3-5-15-16(14(12)10-13)25-17(28-15)23-8-1-2-9-24-29(26,27)11-18(20,21)22/h6-7,10,24H,1-5,8-9,11H2,(H,23,25).
What are the key properties of 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide?
2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide has a molecular weight of 451.51 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]butyl]ethanesulfonamide is sourced from PubChem (CID 20651581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).