[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid

C24H25ClFN3O4S — CID 91217227

IUPAC[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid
SMILESCc1cc(NC2CCC(N(CS(=O)(=O)O)C(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H25ClFN3O4S/c1-15-12-23(28-22-5-3-2-4-19(15)22)27-17-7-9-18(10-8-17)29(14-34(31,32)33)24(30)16-6-11-21(26)20(25)13-16/h2-6,11-13,17-18H,7-10,14H2,1H3,(H,27,28)(H,31,32,33)
InChIKeyLQHPJVJRPUQWAW-UHFFFAOYSA-N
MW506.00 g/mol
LogP5.05
Rot. Bonds6

About [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid

[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid (PubChem CID 91217227) has the molecular formula C24H25ClFN3O4S and a molecular weight of 506.00 g/mol. Its IUPAC name is [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid.

Molecular Properties

Compound Name[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid
PubChem CID91217227
Molecular FormulaC24H25ClFN3O4S
Molecular Weight506.00 g/mol
Exact Mass505.12
IUPAC Name[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid
SMILESCc1cc(NC2CCC(N(CS(=O)(=O)O)C(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc12
InChIInChI=1S/C24H25ClFN3O4S/c1-15-12-23(28-22-5-3-2-4-19(15)22)27-17-7-9-18(10-8-17)29(14-34(31,32)33)24(30)16-6-11-21(26)20(25)13-16/h2-6,11-13,17-18H,7-10,14H2,1H3,(H,27,28)(H,31,32,33)
InChIKeyLQHPJVJRPUQWAW-UHFFFAOYSA-N
XLogP5.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid?
The IUPAC name of [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid (CID 91217227) is [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid.
What is the SMILES notation for [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid?
The canonical SMILES for [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid is Cc1cc(NC2CCC(N(CS(=O)(=O)O)C(=O)c3ccc(F)c(Cl)c3)CC2)nc2ccccc12.
What is the InChIKey of [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid?
The InChIKey is LQHPJVJRPUQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O4S/c1-15-12-23(28-22-5-3-2-4-19(15)22)27-17-7-9-18(10-8-17)29(14-34(31,32)33)24(30)16-6-11-21(26)20(25)13-16/h2-6,11-13,17-18H,7-10,14H2,1H3,(H,27,28)(H,31,32,33).
What are the key properties of [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid?
[(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid has a molecular weight of 506.00 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chloro-4-fluorobenzoyl)-[4-[(4-methylquinolin-2-yl)amino]cyclohexyl]amino]methanesulfonic acid is sourced from PubChem (CID 91217227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).