5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C69H75F3N20O8S4 — CID 160508906

About 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 160508906) has the molecular formula C69H75F3N20O8S4 and a molecular weight of 1497.75 g/mol. Its IUPAC name is 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

Molecular Properties

• Compound Name: 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
• PubChem CID: 160508906
• Molecular Formula: C69H75F3N20O8S4
• Molecular Weight: 1497.75 g/mol
• Exact Mass: 1496.49
• IUPAC Name: 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
• SMILES: CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(C)c1)CN(C)CC3.CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(F)c1)CNCC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1cccc(F)c1)CNCC3
• InChI: InChI=1S/C19H23N5O2S.2C17H18FN5O2S.C16H16FN5O2S/c1-12-6-5-7-14(10-12)27(25,26)17-18(20-3)22-24-16-8-9-23(4)11-15(16)13(2)21-19(17)24;1-19-16-15(26(24,25)13-5-3-4-12(18)8-13)17-20-9-11-10-22(2)7-6-14(11)23(17)21-16;1-10-13-9-20-7-6-14(13)23-17(21-10)15(16(19-2)22-23)26(24,25)12-5-3-4-11(18)8-12;1-18-15-14(25(23,24)12-4-2-3-11(17)7-12)16-20-9-10-8-19-6-5-13(10)22(16)21-15/h5-7,10H,8-9,11H2,1-4H3,(H,20,22);3-5,8-9H,6-7,10H2,1-2H3,(H,19,21);3-5,8,20H,6-7,9H2,1-2H3,(H,19,22);2-4,7,9,19H,5-6,8H2,1H3,(H,18,21)
• InChIKey: QSTZKKNORAVYMG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 335.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1497.75
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?

The IUPAC name of 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 160508906) is 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

What is the SMILES notation for 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?

The canonical SMILES for 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(C)c1)CN(C)CC3.CNc1nn2c3c(c(C)nc2c1S(=O)(=O)c1cccc(F)c1)CNCC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1cccc(F)c1)CNCC3.

What is the InChIKey of 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?

The InChIKey is QSTZKKNORAVYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S.2C17H18FN5O2S.C16H16FN5O2S/c1-12-6-5-7-14(10-12)27(25,26)17-18(20-3)22-24-16-8-9-23(4)11-15(16)13(2)21-19(17)24;1-19-16-15(26(24,25)13-5-3-4-12(18)8-13)17-20-9-11-10-22(2)7-6-14(11)23(17)21-16;1-10-13-9-20-7-6-14(13)23-17(21-10)15(16(19-2)22-23)26(24,25)12-5-3-4-11(18)8-12;1-18-15-14(25(23,24)12-4-2-3-11(17)7-12)16-20-9-10-8-19-6-5-13(10)22(16)21-15/h5-7,10H,8-9,11H2,1-4H3,(H,20,22);3-5,8-9H,6-7,10H2,1-2H3,(H,19,21);3-5,8,20H,6-7,9H2,1-2H3,(H,19,22);2-4,7,9,19H,5-6,8H2,1H3,(H,18,21).

What are the key properties of 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?

5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 1497.75 g/mol, XLogP of 7.02, 12 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-fluorophenyl)sulfonyl-N,8-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;5-(3-fluorophenyl)sulfonyl-N-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine;N,8,11-trimethyl-5-(3-methylphenyl)sulfonyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 160508906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).