3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide

C24H29ClF3N7OS — CID 145105630

About 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide

3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide (PubChem CID 145105630) has the molecular formula C24H29ClF3N7OS and a molecular weight of 556.06 g/mol. Its IUPAC name is 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide.

Molecular Properties

• Compound Name: 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide
• PubChem CID: 145105630
• Molecular Formula: C24H29ClF3N7OS
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.18
• IUPAC Name: 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide
• SMILES: Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(S(=O)NCC(F)(F)F)c3)CC2)n[nH]1
• InChI: InChI=1S/C24H29ClF3N7OS/c25-19-6-4-17(5-7-19)8-11-35(20-9-12-34(13-10-20)23-31-22(29)32-33-23)15-18-2-1-3-21(14-18)37(36)30-16-24(26,27)28/h1-7,14,20,30H,8-13,15-16H2,(H3,29,31,32,33)
• InChIKey: TVETXRXIXUTVLS-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 103.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide?

The IUPAC name of 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide (CID 145105630) is 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide.

What is the SMILES notation for 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide?

The canonical SMILES for 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide is Nc1nc(N2CCC(N(CCc3ccc(Cl)cc3)Cc3cccc(S(=O)NCC(F)(F)F)c3)CC2)n[nH]1.

What is the InChIKey of 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide?

The InChIKey is TVETXRXIXUTVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N7OS/c25-19-6-4-17(5-7-19)8-11-35(20-9-12-34(13-10-20)23-31-22(29)32-33-23)15-18-2-1-3-21(14-18)37(36)30-16-24(26,27)28/h1-7,14,20,30H,8-13,15-16H2,(H3,29,31,32,33).

What are the key properties of 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide?

3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide has a molecular weight of 556.06 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzenesulfinamide is sourced from PubChem (CID 145105630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).