2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)

C36H37ClN4O10S3 — CID 175673715

About 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)

2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid) (PubChem CID 175673715) has the molecular formula C36H37ClN4O10S3 and a molecular weight of 817.36 g/mol. Its IUPAC name is 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid).

Molecular Properties

• Compound Name: 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)
• PubChem CID: 175673715
• Molecular Formula: C36H37ClN4O10S3
• Molecular Weight: 817.36 g/mol
• Exact Mass: 816.14
• IUPAC Name: 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C22H21ClN4O4S.2C7H8O3S/c1-32(29,30)9-8-24-12-16-4-7-21(31-16)14-2-5-19-17(10-14)22(26-13-25-19)27-15-3-6-20(28)18(23)11-15;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-7,10-11,13,24,28H,8-9,12H2,1H3,(H,25,26,27);2*2-5H,1H3,(H,8,9,10)
• InChIKey: KCTWNTLGVCINPB-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 226.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.36
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)?

The IUPAC name of 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid) (CID 175673715) is 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid).

What is the SMILES notation for 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)?

The canonical SMILES for 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid) is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(O)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)?

The InChIKey is KCTWNTLGVCINPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4S.2C7H8O3S/c1-32(29,30)9-8-24-12-16-4-7-21(31-16)14-2-5-19-17(10-14)22(26-13-25-19)27-15-3-6-20(28)18(23)11-15;2*1-6-2-4-7(5-3-6)11(8,9)10/h2-7,10-11,13,24,28H,8-9,12H2,1H3,(H,25,26,27);2*2-5H,1H3,(H,8,9,10).

What are the key properties of 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid)?

2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid) has a molecular weight of 817.36 g/mol, XLogP of 6.61, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 175673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).