3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide

C23H20Cl2F2N4O4S — CID 156833170

About 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide

3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide (PubChem CID 156833170) has the molecular formula C23H20Cl2F2N4O4S and a molecular weight of 557.41 g/mol. Its IUPAC name is 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide.

Molecular Properties

• Compound Name: 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide
• PubChem CID: 156833170
• Molecular Formula: C23H20Cl2F2N4O4S
• Molecular Weight: 557.41 g/mol
• Exact Mass: 556.06
• IUPAC Name: 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(-c2ccc3nc(NCCO)ncc3c2)c1F)C1C=C(Cl)C=C(CO)C1Cl
• InChI: InChI=1S/C23H20Cl2F2N4O4S/c24-15-8-14(11-33)21(25)19(9-15)36(34,35)31-18-4-2-16(26)20(22(18)27)12-1-3-17-13(7-12)10-29-23(30-17)28-5-6-32/h1-4,7-10,19,21,31-33H,5-6,11H2,(H,28,29,30)
• InChIKey: JFVPTDQNOFKADL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 124.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.41
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide?

The IUPAC name of 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide (CID 156833170) is 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide.

What is the SMILES notation for 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide?

The canonical SMILES for 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(-c2ccc3nc(NCCO)ncc3c2)c1F)C1C=C(Cl)C=C(CO)C1Cl.

What is the InChIKey of 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide?

The InChIKey is JFVPTDQNOFKADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2F2N4O4S/c24-15-8-14(11-33)21(25)19(9-15)36(34,35)31-18-4-2-16(26)20(22(18)27)12-1-3-17-13(7-12)10-29-23(30-17)28-5-6-32/h1-4,7-10,19,21,31-33H,5-6,11H2,(H,28,29,30).

What are the key properties of 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide?

3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide has a molecular weight of 557.41 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dichloro-N-[2,4-difluoro-3-[2-(2-hydroxyethylamino)quinazolin-6-yl]phenyl]-5-(hydroxymethyl)cyclohexa-2,4-diene-1-sulfonamide is sourced from PubChem (CID 156833170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).