N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide

C33H39N9O6S — CID 175169047

About N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 175169047) has the molecular formula C33H39N9O6S and a molecular weight of 689.80 g/mol. Its IUPAC name is N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
• PubChem CID: 175169047
• Molecular Formula: C33H39N9O6S
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.27
• IUPAC Name: N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)ON(C5CCONO5)O6)C4)CC3)nc3ccccc23)cc1
• InChI: InChI=1S/C33H39N9O6S/c1-49(43,44)37-24-8-6-23(7-9-24)12-14-34-32-27-4-2-3-5-28(27)35-33(36-32)40-17-15-39(16-18-40)26-21-41(22-26)25-10-11-29-30(20-25)48-42(47-29)31-13-19-45-38-46-31/h2-11,20,26,31,37-38H,12-19,21-22H2,1H3,(H,34,35,36)
• InChIKey: MAPSYPYGEPTHJO-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 145.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide (CID 175169047) is N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCNc2nc(N3CCN(C4CN(c5ccc6c(c5)ON(C5CCONO5)O6)C4)CC3)nc3ccccc23)cc1.

What is the InChIKey of N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?

The InChIKey is MAPSYPYGEPTHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N9O6S/c1-49(43,44)37-24-8-6-23(7-9-24)12-14-34-32-27-4-2-3-5-28(27)35-33(36-32)40-17-15-39(16-18-40)26-21-41(22-26)25-10-11-29-30(20-25)48-42(47-29)31-13-19-45-38-46-31/h2-11,20,26,31,37-38H,12-19,21-22H2,1H3,(H,34,35,36).

What are the key properties of N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide?

N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 689.80 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[2-[4-[1-[2-(1,3,2-dioxazinan-4-yl)-1,3,2-benzodioxazol-5-yl]azetidin-3-yl]piperazin-1-yl]quinazolin-4-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 175169047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).