7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene

C14H11F3N4O2S2 — CID 91368181

IUPAC7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cn[nH]c2C2SNC=C21
InChIInChI=1S/C14H11F3N4O2S2/c15-14(16,17)9-1-3-10(4-2-9)25(22,23)21-7-8-5-18-20-12(8)13-11(21)6-19-24-13/h1-6,13,19H,7H2,(H,18,20)
InChIKeyYRCJCVWEEWXUOG-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.77
Rot. Bonds2

About 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene

7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene (PubChem CID 91368181) has the molecular formula C14H11F3N4O2S2 and a molecular weight of 388.40 g/mol. Its IUPAC name is 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene.

Molecular Properties

Compound Name7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene
PubChem CID91368181
Molecular FormulaC14H11F3N4O2S2
Molecular Weight388.40 g/mol
Exact Mass388.03
IUPAC Name7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cn[nH]c2C2SNC=C21
InChIInChI=1S/C14H11F3N4O2S2/c15-14(16,17)9-1-3-10(4-2-9)25(22,23)21-7-8-5-18-20-12(8)13-11(21)6-19-24-13/h1-6,13,19H,7H2,(H,18,20)
InChIKeyYRCJCVWEEWXUOG-UHFFFAOYSA-N
XLogP2.77
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene?
The IUPAC name of 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene (CID 91368181) is 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene.
What is the SMILES notation for 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene?
The canonical SMILES for 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cn[nH]c2C2SNC=C21.
What is the InChIKey of 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene?
The InChIKey is YRCJCVWEEWXUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2S2/c15-14(16,17)9-1-3-10(4-2-9)25(22,23)21-7-8-5-18-20-12(8)13-11(21)6-19-24-13/h1-6,13,19H,7H2,(H,18,20).
What are the key properties of 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene?
7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene has a molecular weight of 388.40 g/mol, XLogP of 2.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethyl)phenyl]sulfonyl-3-thia-4,7,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,10-triene is sourced from PubChem (CID 91368181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).