2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol

C25H23ClFN3O3S — CID 44532491

IUPAC2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESCS(=O)(=O)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C25H23ClFN3O3S/c1-34(32,33)10-9-28-15-16-3-2-4-17(11-16)18-5-6-19-22(7-8-29-23(19)12-18)30-24-14-25(31)20(26)13-21(24)27/h2-8,11-14,28,31H,9-10,15H2,1H3,(H,29,30)
InChIKeyOZZJDPJCYNDZKR-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.28
Rot. Bonds8

About 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol

2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol (PubChem CID 44532491) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
PubChem CID44532491
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC Name2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol
SMILESCS(=O)(=O)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1
InChIInChI=1S/C25H23ClFN3O3S/c1-34(32,33)10-9-28-15-16-3-2-4-17(11-16)18-5-6-19-22(7-8-29-23(19)12-18)30-24-14-25(31)20(26)13-21(24)27/h2-8,11-14,28,31H,9-10,15H2,1H3,(H,29,30)
InChIKeyOZZJDPJCYNDZKR-UHFFFAOYSA-N
XLogP5.28
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The IUPAC name of 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol (CID 44532491) is 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol.
What is the SMILES notation for 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The canonical SMILES for 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol is CS(=O)(=O)CCNCc1cccc(-c2ccc3c(Nc4cc(O)c(Cl)cc4F)ccnc3c2)c1.
What is the InChIKey of 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
The InChIKey is OZZJDPJCYNDZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c1-34(32,33)10-9-28-15-16-3-2-4-17(11-16)18-5-6-19-22(7-8-29-23(19)12-18)30-24-14-25(31)20(26)13-21(24)27/h2-8,11-14,28,31H,9-10,15H2,1H3,(H,29,30).
What are the key properties of 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol?
2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol has a molecular weight of 500.00 g/mol, XLogP of 5.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-5-[[7-[3-[(2-methylsulfonylethylamino)methyl]phenyl]quinolin-4-yl]amino]phenol is sourced from PubChem (CID 44532491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).