3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide

C30H30Cl2FN5O3S — CID 67238666

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide (PubChem CID 67238666) has the molecular formula C30H30Cl2FN5O3S and a molecular weight of 630.57 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
• PubChem CID: 67238666
• Molecular Formula: C30H30Cl2FN5O3S
• Molecular Weight: 630.57 g/mol
• Exact Mass: 629.14
• IUPAC Name: 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
• SMILES: CC(NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cnn(C)c1
• InChI: InChI=1S/C30H30Cl2FN5O3S/c1-19(24-14-34-37(2)17-24)35-30(39)23-11-27(33)13-28(12-23)36-42(40,41)18-20-15-38(16-20)29(21-3-7-25(31)8-4-21)22-5-9-26(32)10-6-22/h3-14,17,19-20,29,36H,15-16,18H2,1-2H3,(H,35,39)
• InChIKey: CEWWKAXSVQKFRF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?

The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide (CID 67238666) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide.

What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?

The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide is CC(NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)c1cnn(C)c1.

What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?

The InChIKey is CEWWKAXSVQKFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O3S/c1-19(24-14-34-37(2)17-24)35-30(39)23-11-27(33)13-28(12-23)36-42(40,41)18-20-15-38(16-20)29(21-3-7-25(31)8-4-21)22-5-9-26(32)10-6-22/h3-14,17,19-20,29,36H,15-16,18H2,1-2H3,(H,35,39).

What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide?

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide has a molecular weight of 630.57 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 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]-5-fluoro-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 67238666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).