3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide

C27H29Cl2N3O5S — CID 68638182

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide (PubChem CID 68638182) has the molecular formula C27H29Cl2N3O5S and a molecular weight of 578.52 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide.

Molecular Properties

• Compound Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
• PubChem CID: 68638182
• Molecular Formula: C27H29Cl2N3O5S
• Molecular Weight: 578.52 g/mol
• Exact Mass: 577.12
• IUPAC Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide
• SMILES: O=C(NC(CO)CO)c1cccc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1
• InChI: InChI=1S/C27H29Cl2N3O5S/c28-22-8-4-19(5-9-22)26(20-6-10-23(29)11-7-20)32-13-18(14-32)17-38(36,37)31-24-3-1-2-21(12-24)27(35)30-25(15-33)16-34/h1-12,18,25-26,31,33-34H,13-17H2,(H,30,35)
• InChIKey: CHTMBPAKVYOBDV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide (CID 68638182) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide.

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

The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide is O=C(NC(CO)CO)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-(1,3-dihydroxypropan-2-yl)benzamide?

The InChIKey is CHTMBPAKVYOBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O5S/c28-22-8-4-19(5-9-22)26(20-6-10-23(29)11-7-20)32-13-18(14-32)17-38(36,37)31-24-3-1-2-21(12-24)27(35)30-25(15-33)16-34/h1-12,18,25-26,31,33-34H,13-17H2,(H,30,35).

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

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide has a molecular weight of 578.52 g/mol, XLogP of 3.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-N-(1,3-dihydroxypropan-2-yl)benzamide is sourced from PubChem (CID 68638182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).