N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide

C48H49ClF6N10O4S4 — CID 165006853

About N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide

N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide (PubChem CID 165006853) has the molecular formula C48H49ClF6N10O4S4 and a molecular weight of 1107.69 g/mol. Its IUPAC name is N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
• PubChem CID: 165006853
• Molecular Formula: C48H49ClF6N10O4S4
• Molecular Weight: 1107.69 g/mol
• Exact Mass: 1106.24
• IUPAC Name: N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide
• SMILES: FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1cccc(S(=O)(=O)NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.N#CCc1cccc(S(=O)(=O)NC2CCC3(CCNC3)C2)c1
• InChI: InChI=1S/C24H24F3N5O2S2.C16H21N3O2S.C8H4ClF3N2S/c25-24(26,27)13-18-11-20-21(29-15-30-22(20)35-18)32-9-7-23(14-32)6-4-17(12-23)31-36(33,34)19-3-1-2-16(10-19)5-8-28;17-8-5-13-2-1-3-15(10-13)22(20,21)19-14-4-6-16(11-14)7-9-18-12-16;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,10-11,15,17,31H,4-7,9,12-14H2;1-3,10,14,18-19H,4-7,9,11-12H2;1,3H,2H2
• InChIKey: JCBUTIPWZZFOBK-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 206.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.69
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide?

The IUPAC name of N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide (CID 165006853) is N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide.

What is the SMILES notation for N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide?

The canonical SMILES for N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide is FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N#CCc1cccc(S(=O)(=O)NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)c1.N#CCc1cccc(S(=O)(=O)NC2CCC3(CCNC3)C2)c1.

What is the InChIKey of N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide?

The InChIKey is JCBUTIPWZZFOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2S2.C16H21N3O2S.C8H4ClF3N2S/c25-24(26,27)13-18-11-20-21(29-15-30-22(20)35-18)32-9-7-23(14-32)6-4-17(12-23)31-36(33,34)19-3-1-2-16(10-19)5-8-28;17-8-5-13-2-1-3-15(10-13)22(20,21)19-14-4-6-16(11-14)7-9-18-12-16;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h1-3,10-11,15,17,31H,4-7,9,12-14H2;1-3,10,14,18-19H,4-7,9,11-12H2;1,3H,2H2.

What are the key properties of N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide?

N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide has a molecular weight of 1107.69 g/mol, XLogP of 9.60, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-azaspiro[4.4]nonan-8-yl)-3-(cyanomethyl)benzenesulfonamide;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;3-(cyanomethyl)-N-[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]benzenesulfonamide is sourced from PubChem (CID 165006853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).