2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid

C26H21N3O4S — CID 150489082

IUPAC2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCNc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)ccc1C(=O)O
InChIInChI=1S/C26H21N3O4S/c1-17-9-12-20-7-5-15-28-24(20)25(17)34(32,33)29-22-8-4-3-6-19(22)13-10-18-11-14-21(26(30)31)23(16-18)27-2/h3-9,11-12,14-16,27,29H,1-2H3,(H,30,31)
InChIKeyHVKJONVACKPOLN-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.48
Rot. Bonds5

About 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid

2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid (PubChem CID 150489082) has the molecular formula C26H21N3O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
PubChem CID150489082
Molecular FormulaC26H21N3O4S
Molecular Weight471.54 g/mol
Exact Mass471.13
IUPAC Name2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
SMILESCNc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)ccc1C(=O)O
InChIInChI=1S/C26H21N3O4S/c1-17-9-12-20-7-5-15-28-24(20)25(17)34(32,33)29-22-8-4-3-6-19(22)13-10-18-11-14-21(26(30)31)23(16-18)27-2/h3-9,11-12,14-16,27,29H,1-2H3,(H,30,31)
InChIKeyHVKJONVACKPOLN-UHFFFAOYSA-N
XLogP4.48
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The IUPAC name of 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid (CID 150489082) is 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid.
What is the SMILES notation for 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The canonical SMILES for 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid is CNc1cc(C#Cc2ccccc2NS(=O)(=O)c2c(C)ccc3cccnc23)ccc1C(=O)O.
What is the InChIKey of 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
The InChIKey is HVKJONVACKPOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S/c1-17-9-12-20-7-5-15-28-24(20)25(17)34(32,33)29-22-8-4-3-6-19(22)13-10-18-11-14-21(26(30)31)23(16-18)27-2/h3-9,11-12,14-16,27,29H,1-2H3,(H,30,31).
What are the key properties of 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid?
2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid has a molecular weight of 471.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]benzoic acid is sourced from PubChem (CID 150489082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).