5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C30H26ClF3N4O6S2 — CID 134522745

About 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134522745) has the molecular formula C30H26ClF3N4O6S2 and a molecular weight of 695.14 g/mol. Its IUPAC name is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 134522745
• Molecular Formula: C30H26ClF3N4O6S2
• Molecular Weight: 695.14 g/mol
• Exact Mass: 694.09
• IUPAC Name: 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCC(F)(F)CCN3C(=O)c4ccccc4C3=O)cc2F)c(OC)c1
• InChI: InChI=1S/C30H26ClF3N4O6S2/c1-43-19-8-7-18(25(13-19)44-2)16-38(29-35-10-12-45-29)46(41,42)26-14-22(31)24(15-23(26)32)36-17-30(33,34)9-11-37-27(39)20-5-3-4-6-21(20)28(37)40/h3-8,10,12-15,36H,9,11,16-17H2,1-2H3
• InChIKey: COWLWMCELAEQKB-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.14
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134522745) is 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is COc1ccc(CN(c2nccs2)S(=O)(=O)c2cc(Cl)c(NCC(F)(F)CCN3C(=O)c4ccccc4C3=O)cc2F)c(OC)c1.

What is the InChIKey of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is COWLWMCELAEQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O6S2/c1-43-19-8-7-18(25(13-19)44-2)16-38(29-35-10-12-45-29)46(41,42)26-14-22(31)24(15-23(26)32)36-17-30(33,34)9-11-37-27(39)20-5-3-4-6-21(20)28(37)40/h3-8,10,12-15,36H,9,11,16-17H2,1-2H3.

What are the key properties of 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?

5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 695.14 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3-dioxoisoindol-2-yl)-2,2-difluorobutyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134522745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).