5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane

C27H35F2N5O4S2 — CID 145374224

About 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane

5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane (PubChem CID 145374224) has the molecular formula C27H35F2N5O4S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane.

Molecular Properties

• Compound Name: 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane
• PubChem CID: 145374224
• Molecular Formula: C27H35F2N5O4S2
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.21
• IUPAC Name: 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane
• SMILES: CC(C)(C)C.CNCCNc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ncc(F)s2)cc1C#N
• InChI: InChI=1S/C22H23F2N5O4S2.C5H12/c1-26-6-7-27-18-10-17(23)20(8-15(18)11-25)35(30,31)29(22-28-12-21(24)34-22)13-14-4-5-16(32-2)9-19(14)33-3;1-5(2,3)4/h4-5,8-10,12,26-27H,6-7,13H2,1-3H3;1-4H3
• InChIKey: MFWMVVQXQPBFKT-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 116.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane?

The IUPAC name of 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane (CID 145374224) is 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane.

What is the SMILES notation for 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane?

The canonical SMILES for 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane is CC(C)(C)C.CNCCNc1cc(F)c(S(=O)(=O)N(Cc2ccc(OC)cc2OC)c2ncc(F)s2)cc1C#N.

What is the InChIKey of 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane?

The InChIKey is MFWMVVQXQPBFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O4S2.C5H12/c1-26-6-7-27-18-10-17(23)20(8-15(18)11-25)35(30,31)29(22-28-12-21(24)34-22)13-14-4-5-16(32-2)9-19(14)33-3;1-5(2,3)4/h4-5,8-10,12,26-27H,6-7,13H2,1-3H3;1-4H3.

What are the key properties of 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane?

5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane has a molecular weight of 595.74 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(methylamino)ethylamino]benzenesulfonamide;2,2-dimethylpropane is sourced from PubChem (CID 145374224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).