benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate

C31H23N3O5S — CID 151351772

IUPACbenzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OCc3ccccc3)nc2)c2ncccc12
InChIInChI=1S/C31H23N3O5S/c1-38-28-17-18-29(30-25(28)11-7-19-32-30)40(36,37)34-26-12-6-5-10-24(26)15-13-22-14-16-27(33-20-22)31(35)39-21-23-8-3-2-4-9-23/h2-12,14,16-20,34H,21H2,1H3
InChIKeyOMQCZTXKBGFJRW-UHFFFAOYSA-N
MW549.61 g/mol
LogP5.20
Rot. Bonds7

About benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate

benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate (PubChem CID 151351772) has the molecular formula C31H23N3O5S and a molecular weight of 549.61 g/mol. Its IUPAC name is benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
PubChem CID151351772
Molecular FormulaC31H23N3O5S
Molecular Weight549.61 g/mol
Exact Mass549.14
IUPAC Namebenzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OCc3ccccc3)nc2)c2ncccc12
InChIInChI=1S/C31H23N3O5S/c1-38-28-17-18-29(30-25(28)11-7-19-32-30)40(36,37)34-26-12-6-5-10-24(26)15-13-22-14-16-27(33-20-22)31(35)39-21-23-8-3-2-4-9-23/h2-12,14,16-20,34H,21H2,1H3
InChIKeyOMQCZTXKBGFJRW-UHFFFAOYSA-N
XLogP5.20
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
5-[2-[4-[(2-methoxyacetyl)amino]-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 147352340
5-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
5-[2-[5-fluoro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-3-methylpyridine-2-carboxylic acid
CID 151872225
5-[2-[5-chloro-2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-4-methoxy-N,N-dimethylpyridine-2-carboxamide
CID 151740033
N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843235
N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
CID 175843247
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
methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
CID 148720493

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate?
The IUPAC name of benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate (CID 151351772) is benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate?
The canonical SMILES for benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate is COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)OCc3ccccc3)nc2)c2ncccc12.
What is the InChIKey of benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate?
The InChIKey is OMQCZTXKBGFJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O5S/c1-38-28-17-18-29(30-25(28)11-7-19-32-30)40(36,37)34-26-12-6-5-10-24(26)15-13-22-14-16-27(33-20-22)31(35)39-21-23-8-3-2-4-9-23/h2-12,14,16-20,34H,21H2,1H3.
What are the key properties of benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate?
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 151351772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).