[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate

C23H17FN2O4S — CID 138976021

IUPAC[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(F)cc3)c3ncccc23)cc1
InChIInChI=1S/C23H17FN2O4S/c1-15-4-10-18(11-5-15)31(28,29)30-21-13-12-20(22-19(21)3-2-14-25-22)26-23(27)16-6-8-17(24)9-7-16/h2-14H,1H3,(H,26,27)
InChIKeyPNLHCRMRZTZNMK-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.70
Rot. Bonds5

About [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate

[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate (PubChem CID 138976021) has the molecular formula C23H17FN2O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate
PubChem CID138976021
Molecular FormulaC23H17FN2O4S
Molecular Weight436.46 g/mol
Exact Mass436.09
IUPAC Name[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(F)cc3)c3ncccc23)cc1
InChIInChI=1S/C23H17FN2O4S/c1-15-4-10-18(11-5-15)31(28,29)30-21-13-12-20(22-19(21)3-2-14-25-22)26-23(27)16-6-8-17(24)9-7-16/h2-14H,1H3,(H,26,27)
InChIKeyPNLHCRMRZTZNMK-UHFFFAOYSA-N
XLogP4.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-(2-methyl-3-pyridinyl)benzamide
CID 79041653
[8-[(4-methoxybenzoyl)amino]quinolin-5-yl] acetate
CID 132937566
(8-benzamidoquinolin-5-yl) propanoate
CID 132937572
N-(5-bromoquinolin-8-yl)-4-[(4-methylphenoxy)methyl]benzamide
CID 126187586
4-[(2-methoxyphenyl)-methylsulfamoyl]-N-(8-methylquinolin-5-yl)benzamide
CID 38277483
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-(8-methylquinolin-5-yl)benzamide
CID 38266314
4-[(2-methoxyphenyl)sulfamoyl]-N-quinolin-8-ylbenzamide
CID 31321858
[8-[(3,4-dimethoxybenzoyl)amino]quinolin-5-yl] benzoate
CID 177415031
4-fluoro-N-(2-iodo-4-methylphenyl)benzamide
CID 531959
N-(8-methoxyquinolin-5-yl)-3-methylbenzamide
CID 26823022
4-[(4-fluorophenyl)sulfamoyl]-N-(2-methoxy-5-methylphenyl)benzamide
CID 26709820
[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 59983162

Frequently Asked Questions

What is the IUPAC name of [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate (CID 138976021) is [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(F)cc3)c3ncccc23)cc1.
What is the InChIKey of [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate?
The InChIKey is PNLHCRMRZTZNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4S/c1-15-4-10-18(11-5-15)31(28,29)30-21-13-12-20(22-19(21)3-2-14-25-22)26-23(27)16-6-8-17(24)9-7-16/h2-14H,1H3,(H,26,27).
What are the key properties of [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate?
[8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate has a molecular weight of 436.46 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[(4-fluorobenzoyl)amino]quinolin-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 138976021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).