4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C42H35ClF2N6O5S2 — CID 59436541

About 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 59436541) has the molecular formula C42H35ClF2N6O5S2 and a molecular weight of 841.36 g/mol. Its IUPAC name is 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• PubChem CID: 59436541
• Molecular Formula: C42H35ClF2N6O5S2
• Molecular Weight: 841.36 g/mol
• Exact Mass: 840.18
• IUPAC Name: 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)c(OC)c1
• InChI: InChI=1S/C42H35ClF2N6O5S2/c1-54-32-15-13-29(38(20-32)55-2)23-50(42-46-26-48-57-42)58(52,53)40-22-34(44)39(21-35(40)45)56-37-16-14-30(43)19-33(37)36-17-18-47-51(36)31-24-49(25-31)41(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-22,26,31,41H,23-25H2,1-2H3
• InChIKey: GVLPSEITJAUUMU-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 111.91 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.36
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 59436541) is 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is COc1ccc(CN(c2ncns2)S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3-c3ccnn3C3CN(C(c4ccccc4)c4ccccc4)C3)cc2F)c(OC)c1.

What is the InChIKey of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

The InChIKey is GVLPSEITJAUUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35ClF2N6O5S2/c1-54-32-15-13-29(38(20-32)55-2)23-50(42-46-26-48-57-42)58(52,53)40-22-34(44)39(21-35(40)45)56-37-16-14-30(43)19-33(37)36-17-18-47-51(36)31-24-49(25-31)41(27-9-5-3-6-10-27)28-11-7-4-8-12-28/h3-22,26,31,41H,23-25H2,1-2H3.

What are the key properties of 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?

4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 841.36 g/mol, XLogP of 9.18, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(1-benzhydrylazetidin-3-yl)pyrazol-3-yl]-4-chlorophenoxy]-N-[(2,4-dimethoxyphenyl)methyl]-2,5-difluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 59436541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).