11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

C19H18FN3O2S — CID 53303985

IUPAC11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESO=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C19H18FN3O2S/c20-14-3-1-4-16(10-14)26(24,25)23-12-13-9-15-11-21-7-8-22(15)17-5-2-6-18(23)19(13)17/h1-6,10,12,15,21H,7-9,11H2
InChIKeyFRDVOZMDNOYFJK-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.35
Rot. Bonds2

About 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene

11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53303985) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.

Molecular Properties

Compound Name11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53303985
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESO=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C19H18FN3O2S/c20-14-3-1-4-16(10-14)26(24,25)23-12-13-9-15-11-21-7-8-22(15)17-5-2-6-18(23)19(13)17/h1-6,10,12,15,21H,7-9,11H2
InChIKeyFRDVOZMDNOYFJK-UHFFFAOYSA-N
XLogP2.35
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The IUPAC name of 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53303985) is 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.
What is the SMILES notation for 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The canonical SMILES for 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is O=S(=O)(c1cccc(F)c1)n1cc2c3c(cccc31)N1CCNCC1C2.
What is the InChIKey of 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is FRDVOZMDNOYFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c20-14-3-1-4-16(10-14)26(24,25)23-12-13-9-15-11-21-7-8-22(15)17-5-2-6-18(23)19(13)17/h1-6,10,12,15,21H,7-9,11H2.
What are the key properties of 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene has a molecular weight of 371.44 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-fluorophenyl)sulfonyl-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is sourced from PubChem (CID 53303985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).