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

C25H23N3O2S — CID 58258834

IUPAC9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H23N3O2S/c1-28-23-8-6-20(15-21(23)25-22-7-5-18(27-22)14-24(25)28)31(29,30)19-4-2-3-17(13-19)16-9-11-26-12-10-16/h2-4,6,8-13,15,18,22,27H,5,7,14H2,1H3
InChIKeyZSXPAIDBZNOFOK-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.42
Rot. Bonds3

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

9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 58258834) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is 9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID58258834
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H23N3O2S/c1-28-23-8-6-20(15-21(23)25-22-7-5-18(27-22)14-24(25)28)31(29,30)19-4-2-3-17(13-19)16-9-11-26-12-10-16/h2-4,6,8-13,15,18,22,27H,5,7,14H2,1H3
InChIKeyZSXPAIDBZNOFOK-UHFFFAOYSA-N
XLogP4.42
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.42
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-(3-pyridin-4-ylphenyl)sulfonyl-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-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 58258834) is 9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-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-(3-pyridin-4-ylphenyl)sulfonyl-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-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is Cn1c2c(c3cc(S(=O)(=O)c4cccc(-c5ccncc5)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is ZSXPAIDBZNOFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-28-23-8-6-20(15-21(23)25-22-7-5-18(27-22)14-24(25)28)31(29,30)19-4-2-3-17(13-19)16-9-11-26-12-10-16/h2-4,6,8-13,15,18,22,27H,5,7,14H2,1H3.
What are the key properties of 9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 429.55 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-(3-pyridin-4-ylphenyl)sulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 58258834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).