benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

C28H27F3N6O6S2 — CID 159057291

About benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide

benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 159057291) has the molecular formula C28H27F3N6O6S2 and a molecular weight of 664.69 g/mol. Its IUPAC name is benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• PubChem CID: 159057291
• Molecular Formula: C28H27F3N6O6S2
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.14
• IUPAC Name: benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide
• SMILES: CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.O=S(=O)(O)c1ccccc1
• InChI: InChI=1S/C22H21F3N6O3S.C6H6O3S/c1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16;7-10(8,9)6-4-2-1-3-5-6/h3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30);1-5H,(H,7,8,9)
• InChIKey: JYABEWNGMVZBMV-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 171.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The IUPAC name of benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide (CID 159057291) is benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide.

What is the SMILES notation for benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The canonical SMILES for benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)C3)ncc1C(F)(F)F)S(C)(=O)=O.O=S(=O)(O)c1ccccc1.

What is the InChIKey of benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

The InChIKey is JYABEWNGMVZBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S.C6H6O3S/c1-31(35(2,33)34)20-14(4-3-7-26-20)11-27-19-18(22(23,24)25)12-28-21(30-19)29-16-6-5-13-9-17(32)10-15(13)8-16;7-10(8,9)6-4-2-1-3-5-6/h3-8,12H,9-11H2,1-2H3,(H2,27,28,29,30);1-5H,(H,7,8,9).

What are the key properties of benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide?

benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 664.69 g/mol, XLogP of 4.24, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzenesulfonic acid;N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroinden-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 159057291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).