5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide

C28H20F3N5O3S — CID 123734194

IUPAC5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3cc(-c4ccc(N)c(S(=O)(=O)Nc5ccc(F)cc5F)c4)ccc3nc2N)ccc1F
InChIInChI=1S/C28H20F3N5O3S/c29-18-4-8-25(22(31)13-18)36-40(38,39)26-12-15(2-6-23(26)32)14-3-7-24-17(9-14)11-19(27(33)35-24)16-1-5-21(30)20(10-16)28(34)37/h1-13,36H,32H2,(H2,33,35)(H2,34,37)
InChIKeyYSSFQRIYZJSEAF-UHFFFAOYSA-N
MW563.56 g/mol
LogP5.05
Rot. Bonds6

About 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide

5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide (PubChem CID 123734194) has the molecular formula C28H20F3N5O3S and a molecular weight of 563.56 g/mol. Its IUPAC name is 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound Name5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide
PubChem CID123734194
Molecular FormulaC28H20F3N5O3S
Molecular Weight563.56 g/mol
Exact Mass563.12
IUPAC Name5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide
SMILESNC(=O)c1cc(-c2cc3cc(-c4ccc(N)c(S(=O)(=O)Nc5ccc(F)cc5F)c4)ccc3nc2N)ccc1F
InChIInChI=1S/C28H20F3N5O3S/c29-18-4-8-25(22(31)13-18)36-40(38,39)26-12-15(2-6-23(26)32)14-3-7-24-17(9-14)11-19(27(33)35-24)16-1-5-21(30)20(10-16)28(34)37/h1-13,36H,32H2,(H2,33,35)(H2,34,37)
InChIKeyYSSFQRIYZJSEAF-UHFFFAOYSA-N
XLogP5.05
TPSA154.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.56
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide?
The IUPAC name of 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide (CID 123734194) is 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide.
What is the SMILES notation for 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide?
The canonical SMILES for 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide is NC(=O)c1cc(-c2cc3cc(-c4ccc(N)c(S(=O)(=O)Nc5ccc(F)cc5F)c4)ccc3nc2N)ccc1F.
What is the InChIKey of 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide?
The InChIKey is YSSFQRIYZJSEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O3S/c29-18-4-8-25(22(31)13-18)36-40(38,39)26-12-15(2-6-23(26)32)14-3-7-24-17(9-14)11-19(27(33)35-24)16-1-5-21(30)20(10-16)28(34)37/h1-13,36H,32H2,(H2,33,35)(H2,34,37).
What are the key properties of 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide?
5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide has a molecular weight of 563.56 g/mol, XLogP of 5.05, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-[4-amino-3-[(2,4-difluorophenyl)sulfamoyl]phenyl]quinolin-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 123734194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).