2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide

C27H35N7O5S — CID 59284651

About 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide

2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 59284651) has the molecular formula C27H35N7O5S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide
• PubChem CID: 59284651
• Molecular Formula: C27H35N7O5S
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.24
• IUPAC Name: 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC4(CC3)OCCO4)cc2OC)n1
• InChI: InChI=1S/C27H35N7O5S/c1-4-34(5-2)40(35,36)24-9-7-6-8-22(24)31-26-29-19-28-25(32-26)30-21-11-10-20(18-23(21)37-3)33-14-12-27(13-15-33)38-16-17-39-27/h6-11,18-19H,4-5,12-17H2,1-3H3,(H2,28,29,30,31,32)
• InChIKey: ZKTMTALFSFWFAN-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 131.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide?

The IUPAC name of 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide (CID 59284651) is 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide.

What is the SMILES notation for 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide?

The canonical SMILES for 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCC4(CC3)OCCO4)cc2OC)n1.

What is the InChIKey of 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide?

The InChIKey is ZKTMTALFSFWFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5S/c1-4-34(5-2)40(35,36)24-9-7-6-8-22(24)31-26-29-19-28-25(32-26)30-21-11-10-20(18-23(21)37-3)33-14-12-27(13-15-33)38-16-17-39-27/h6-11,18-19H,4-5,12-17H2,1-3H3,(H2,28,29,30,31,32).

What are the key properties of 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide?

2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 569.69 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 59284651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).