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

C20H19FN2O2S — CID 52913102

IUPAC5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C20H19FN2O2S/c1-23-18-8-6-15(26(24,25)14-4-2-3-12(21)9-14)11-16(18)20-17-7-5-13(22-17)10-19(20)23/h2-4,6,8-9,11,13,17,22H,5,7,10H2,1H3
InChIKeyGTPXAZMVRSAQCK-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.50
Rot. Bonds2

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

5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (PubChem CID 52913102) has the molecular formula C20H19FN2O2S and a molecular weight of 370.45 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.

Molecular Properties

Compound Name5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
PubChem CID52913102
Molecular FormulaC20H19FN2O2S
Molecular Weight370.45 g/mol
Exact Mass370.12
IUPAC Name5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
SMILESCn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C20H19FN2O2S/c1-23-18-8-6-15(26(24,25)14-4-2-3-12(21)9-14)11-16(18)20-17-7-5-13(22-17)10-19(20)23/h2-4,6,8-9,11,13,17,22H,5,7,10H2,1H3
InChIKeyGTPXAZMVRSAQCK-UHFFFAOYSA-N
XLogP3.50
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The IUPAC name of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene (CID 52913102) is 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene.
What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-9-methyl-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(F)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
The InChIKey is GTPXAZMVRSAQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2S/c1-23-18-8-6-15(26(24,25)14-4-2-3-12(21)9-14)11-16(18)20-17-7-5-13(22-17)10-19(20)23/h2-4,6,8-9,11,13,17,22H,5,7,10H2,1H3.
What are the key properties of 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene?
5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene has a molecular weight of 370.45 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)sulfonyl-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene is sourced from PubChem (CID 52913102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).