9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C19H19N3O2S — CID 57394332

IUPAC9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccccn4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C19H19N3O2S/c1-22-16-8-6-13(25(23,24)18-4-2-3-9-20-18)11-14(16)19-15-7-5-12(21-15)10-17(19)22/h2-4,6,8-9,11-12,15,21H,5,7,10H2,1H3
InChIKeyICSWGEYUPVMDJL-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.76
Rot. Bonds2

About 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 57394332) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID57394332
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4ccccn4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C19H19N3O2S/c1-22-16-8-6-13(25(23,24)18-4-2-3-9-20-18)11-14(16)19-15-7-5-12(21-15)10-17(19)22/h2-4,6,8-9,11-12,15,21H,5,7,10H2,1H3
InChIKeyICSWGEYUPVMDJL-UHFFFAOYSA-N
XLogP2.76
TPSA63.99 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 ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 57394332) is 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4ccccn4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is ICSWGEYUPVMDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-22-16-8-6-13(25(23,24)18-4-2-3-9-20-18)11-14(16)19-15-7-5-12(21-15)10-17(19)22/h2-4,6,8-9,11-12,15,21H,5,7,10H2,1H3.
What are the key properties of 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 353.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-pyridin-2-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 57394332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).