6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid

C19H15ClF3N5O4S — CID 67437488

IUPAC6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)Nc2cccc(c2)CNc2nc(ncc2Cl)Nc2cccc1c2
InChIInChI=1S/C17H14ClN5O2S.C2HF3O2/c18-15-10-20-17-21-12-4-2-6-14(8-12)26(24,25)23-13-5-1-3-11(7-13)9-19-16(15)22-17;3-2(4,5)1(6)7/h1-8,10,23H,9H2,(H2,19,20,21,22);(H,6,7)
InChIKeyWOSKGWZWXNKVLO-UHFFFAOYSA-N
MW501.87 g/mol
LogP4.23
Rot. Bonds

About 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid

6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 67437488) has the molecular formula C19H15ClF3N5O4S and a molecular weight of 501.87 g/mol. Its IUPAC name is 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid
PubChem CID67437488
Molecular FormulaC19H15ClF3N5O4S
Molecular Weight501.87 g/mol
Exact Mass501.05
IUPAC Name6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=S1(=O)Nc2cccc(c2)CNc2nc(ncc2Cl)Nc2cccc1c2
InChIInChI=1S/C17H14ClN5O2S.C2HF3O2/c18-15-10-20-17-21-12-4-2-6-14(8-12)26(24,25)23-13-5-1-3-11(7-13)9-19-16(15)22-17;3-2(4,5)1(6)7/h1-8,10,23H,9H2,(H2,19,20,21,22);(H,6,7)
InChIKeyWOSKGWZWXNKVLO-UHFFFAOYSA-N
XLogP4.23
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.87
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid (CID 67437488) is 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=S1(=O)Nc2cccc(c2)CNc2nc(ncc2Cl)Nc2cccc1c2.
What is the InChIKey of 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is WOSKGWZWXNKVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2S.C2HF3O2/c18-15-10-20-17-21-12-4-2-6-14(8-12)26(24,25)23-13-5-1-3-11(7-13)9-19-16(15)22-17;3-2(4,5)1(6)7/h1-8,10,23H,9H2,(H2,19,20,21,22);(H,6,7).
What are the key properties of 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid?
6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 501.87 g/mol, XLogP of 4.23, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-16λ6-thia-2,4,8,15,23-pentazatetracyclo[15.3.1.13,7.110,14]tricosa-1(21),3,5,7(23),10(22),11,13,17,19-nonaene 16,16-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67437488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).