N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide

C17H17FN6O2S2 — CID 21083894

About N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide

N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide (PubChem CID 21083894) has the molecular formula C17H17FN6O2S2 and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide
• PubChem CID: 21083894
• Molecular Formula: C17H17FN6O2S2
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.08
• IUPAC Name: N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide
• SMILES: CNc1nc2sc(-c3ccc(F)c(CNS(C)(=O)=O)c3)nc2c2c1ncn2C
• InChI: InChI=1S/C17H17FN6O2S2/c1-19-15-12-14(24(2)8-20-12)13-17(23-15)27-16(22-13)9-4-5-11(18)10(6-9)7-21-28(3,25)26/h4-6,8,21H,7H2,1-3H3,(H,19,23)
• InChIKey: HDEISUCZANRSRN-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.50
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide (CID 21083894) is N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide is CNc1nc2sc(-c3ccc(F)c(CNS(C)(=O)=O)c3)nc2c2c1ncn2C.

What is the InChIKey of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide?

The InChIKey is HDEISUCZANRSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S2/c1-19-15-12-14(24(2)8-20-12)13-17(23-15)27-16(22-13)9-4-5-11(18)10(6-9)7-21-28(3,25)26/h4-6,8,21H,7H2,1-3H3,(H,19,23).

What are the key properties of N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide?

N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 420.50 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-5-[12-methyl-8-(methylamino)-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7,10-pentaen-4-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 21083894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).