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

C19H19N3O2S — CID 53327952

IUPAC11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESO=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C19H19N3O2S/c23-25(24,16-5-2-1-3-6-16)22-13-14-11-15-12-20-9-10-21(15)17-7-4-8-18(22)19(14)17/h1-8,13,15,20H,9-12H2
InChIKeyGJMOESWNGQCUNG-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.21
Rot. Bonds2

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

11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (PubChem CID 53327952) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene.

Molecular Properties

Compound Name11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
PubChem CID53327952
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene
SMILESO=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2
InChIInChI=1S/C19H19N3O2S/c23-25(24,16-5-2-1-3-6-16)22-13-14-11-15-12-20-9-10-21(15)17-7-4-8-18(22)19(14)17/h1-8,13,15,20H,9-12H2
InChIKeyGJMOESWNGQCUNG-UHFFFAOYSA-N
XLogP2.21
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The IUPAC name of 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene (CID 53327952) is 11-(benzenesulfonyl)-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-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The canonical SMILES for 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is O=S(=O)(c1ccccc1)n1cc2c3c(cccc31)N1CCNCC1C2.
What is the InChIKey of 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
The InChIKey is GJMOESWNGQCUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-25(24,16-5-2-1-3-6-16)22-13-14-11-15-12-20-9-10-21(15)17-7-4-8-18(22)19(14)17/h1-8,13,15,20H,9-12H2.
What are the key properties of 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene?
11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene has a molecular weight of 353.45 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(benzenesulfonyl)-2,5,11-triazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16),13-tetraene is sourced from PubChem (CID 53327952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).