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,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C35H38F2N10O4S2 — CID 158182499

About 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,8,11-trimethyl-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,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 158182499) has the molecular formula C35H38F2N10O4S2 and a molecular weight of 764.89 g/mol. Its IUPAC name is 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,8,11-trimethyl-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,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,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
• PubChem CID: 158182499
• Molecular Formula: C35H38F2N10O4S2
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.25
• IUPAC Name: 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,8,11-trimethyl-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(F)c1)CN(C)CC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3
• InChI: InChI=1S/C18H20FN5O2S.C17H18FN5O2S/c1-11-14-10-23(3)8-7-15(14)24-18(21-11)16(17(20-2)22-24)27(25,26)13-6-4-5-12(19)9-13;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/h4-6,9H,7-8,10H2,1-3H3,(H,20,22);3-5,8-9H,6-7,10H2,1-2H3,(H,19,21)
• InChIKey: FYTNBIWXGHEQGK-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 159.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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,8,11-trimethyl-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,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,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 158182499) is 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,8,11-trimethyl-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,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,8,11-trimethyl-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,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,8,11-trimethyl-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(F)c1)CN(C)CC3.CNc1nn2c3c(cnc2c1S(=O)(=O)c1cccc(F)c1)CN(C)CC3.

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

The InChIKey is FYTNBIWXGHEQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S.C17H18FN5O2S/c1-11-14-10-23(3)8-7-15(14)24-18(21-11)16(17(20-2)22-24)27(25,26)13-6-4-5-12(19)9-13;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/h4-6,9H,7-8,10H2,1-3H3,(H,20,22);3-5,8-9H,6-7,10H2,1-2H3,(H,19,21).

What are the key properties of 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,8,11-trimethyl-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,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 764.89 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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,8,11-trimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 158182499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).