10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one

C25H22FN3O3S — CID 70878629

IUPAC10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
SMILESCc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccc(F)cc2)=CC4=NCC3)cc1
InChIInChI=1S/C25H22FN3O3S/c1-16-2-8-20(9-3-16)33(31,32)29-15-18-11-13-27-21-14-22(25(30)24(29)23(18)21)28-12-10-17-4-6-19(26)7-5-17/h2-9,14-15,28H,10-13H2,1H3
InChIKeyPSINFIDHDUBIMM-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.43
Rot. Bonds6

About 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one

10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one (PubChem CID 70878629) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one.

Molecular Properties

Compound Name10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
PubChem CID70878629
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one
SMILESCc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccc(F)cc2)=CC4=NCC3)cc1
InChIInChI=1S/C25H22FN3O3S/c1-16-2-8-20(9-3-16)33(31,32)29-15-18-11-13-27-21-14-22(25(30)24(29)23(18)21)28-12-10-17-4-6-19(26)7-5-17/h2-9,14-15,28H,10-13H2,1H3
InChIKeyPSINFIDHDUBIMM-UHFFFAOYSA-N
XLogP3.43
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one?
The IUPAC name of 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one (CID 70878629) is 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one.
What is the SMILES notation for 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one?
The canonical SMILES for 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one is Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccc(F)cc2)=CC4=NCC3)cc1.
What is the InChIKey of 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one?
The InChIKey is PSINFIDHDUBIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-16-2-8-20(9-3-16)33(31,32)29-15-18-11-13-27-21-14-22(25(30)24(29)23(18)21)28-12-10-17-4-6-19(26)7-5-17/h2-9,14-15,28H,10-13H2,1H3.
What are the key properties of 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one?
10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one has a molecular weight of 463.53 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(4-fluorophenyl)ethylamino]-2-(4-methylphenyl)sulfonyl-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(12),3,7,9-tetraen-11-one is sourced from PubChem (CID 70878629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).