methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate

C28H18ClN3O4S — CID 148720493

IUPACmethyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
SMILESCOC(=O)c1ncc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(Cl)ccnc23)c2ccccc12
InChIInChI=1S/C28H18ClN3O4S/c1-36-28(33)27-21-9-4-3-8-20(21)19(17-31-27)14-13-18-7-2-5-11-24(18)32-37(34,35)25-12-6-10-22-23(29)15-16-30-26(22)25/h2-12,15-17,32H,1H3
InChIKeyNYZLLMRXLBTWSN-UHFFFAOYSA-N
MW527.99 g/mol
LogP5.42
Rot. Bonds4

About methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate

methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate (PubChem CID 148720493) has the molecular formula C28H18ClN3O4S and a molecular weight of 527.99 g/mol. Its IUPAC name is methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
PubChem CID148720493
Molecular FormulaC28H18ClN3O4S
Molecular Weight527.99 g/mol
Exact Mass527.07
IUPAC Namemethyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
SMILESCOC(=O)c1ncc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(Cl)ccnc23)c2ccccc12
InChIInChI=1S/C28H18ClN3O4S/c1-36-28(33)27-21-9-4-3-8-20(21)19(17-31-27)14-13-18-7-2-5-11-24(18)32-37(34,35)25-12-6-10-22-23(29)15-16-30-26(22)25/h2-12,15-17,32H,1H3
InChIKeyNYZLLMRXLBTWSN-UHFFFAOYSA-N
XLogP5.42
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.99
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate with MolForge

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Related Compounds

4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
CID 151812332
N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide
CID 154949052
4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843288
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
5-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
CID 175843247
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 151351772
methyl 4-methyl-5-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 148844597
4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843077
methyl 5-fluorosulfonylisoquinoline-1-carboxylate
CID 154832167
methyl 5-cyanoisoquinoline-1-carboxylate
CID 82572062

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate?
The IUPAC name of methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate (CID 148720493) is methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate?
The canonical SMILES for methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate is COC(=O)c1ncc(C#Cc2ccccc2NS(=O)(=O)c2cccc3c(Cl)ccnc23)c2ccccc12.
What is the InChIKey of methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate?
The InChIKey is NYZLLMRXLBTWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3O4S/c1-36-28(33)27-21-9-4-3-8-20(21)19(17-31-27)14-13-18-7-2-5-11-24(18)32-37(34,35)25-12-6-10-22-23(29)15-16-30-26(22)25/h2-12,15-17,32H,1H3.
What are the key properties of methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate?
methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate has a molecular weight of 527.99 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate is sourced from PubChem (CID 148720493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).