3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide

C28H30Cl2N4O4S — CID 66864635

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 66864635) has the molecular formula C28H30Cl2N4O4S and a molecular weight of 589.55 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
• PubChem CID: 66864635
• Molecular Formula: C28H30Cl2N4O4S
• Molecular Weight: 589.55 g/mol
• Exact Mass: 588.14
• IUPAC Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide
• SMILES: CNC(=O)[C@H](C)NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
• InChI: InChI=1S/C28H30Cl2N4O4S/c1-18(27(35)31-2)32-28(36)22-4-3-5-25(14-22)33-39(37,38)17-19-15-34(16-19)26(20-6-10-23(29)11-7-20)21-8-12-24(30)13-9-21/h3-14,18-19,26,33H,15-17H2,1-2H3,(H,31,35)(H,32,36)/t18-/m0/s1
• InChIKey: JJLYWGNWNOETAN-SFHVURJKSA-N
• XLogP: 4.32
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?

The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide (CID 66864635) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide is CNC(=O)[C@H](C)NC(=O)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1.

What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?

The InChIKey is JJLYWGNWNOETAN-SFHVURJKSA-N. The full InChI is InChI=1S/C28H30Cl2N4O4S/c1-18(27(35)31-2)32-28(36)22-4-3-5-25(14-22)33-39(37,38)17-19-15-34(16-19)26(20-6-10-23(29)11-7-20)21-8-12-24(30)13-9-21/h3-14,18-19,26,33H,15-17H2,1-2H3,(H,31,35)(H,32,36)/t18-/m0/s1.

What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide?

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 589.55 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 66864635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).