9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

C18H19N3O2S — CID 57392615

IUPAC9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)n4cccc4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C18H19N3O2S/c1-20-16-7-5-13(24(22,23)21-8-2-3-9-21)11-14(16)18-15-6-4-12(19-15)10-17(18)20/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3
InChIKeyUJWBECOMJZTGRV-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.57
Rot. Bonds2

About 9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene

9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 57392615) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 9-methyl-5-pyrrol-1-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-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID57392615
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)n4cccc4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C18H19N3O2S/c1-20-16-7-5-13(24(22,23)21-8-2-3-9-21)11-14(16)18-15-6-4-12(19-15)10-17(18)20/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3
InChIKeyUJWBECOMJZTGRV-UHFFFAOYSA-N
XLogP2.57
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.57
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-pyrrol-1-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-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 57392615) is 9-methyl-5-pyrrol-1-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-pyrrol-1-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-pyrrol-1-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)n4cccc4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is UJWBECOMJZTGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-20-16-7-5-13(24(22,23)21-8-2-3-9-21)11-14(16)18-15-6-4-12(19-15)10-17(18)20/h2-3,5,7-9,11-12,15,19H,4,6,10H2,1H3.
What are the key properties of 9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 341.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-5-pyrrol-1-ylsulfonyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 57392615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).