4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide

C25H21N3O3S — CID 175843288

IUPAC4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
SMILESCC(C)Oc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3cccnc3)cccc12
InChIInChI=1S/C25H21N3O3S/c1-18(2)31-23-14-16-27-25-21(23)9-5-11-24(25)32(29,30)28-22-10-4-3-8-20(22)13-12-19-7-6-15-26-17-19/h3-11,14-18,28H,1-2H3
InChIKeyYGFLSZGQXNKGBW-UHFFFAOYSA-N
MW443.53 g/mol
LogP4.62
Rot. Bonds5

About 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide

4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide (PubChem CID 175843288) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
PubChem CID175843288
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
SMILESCC(C)Oc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3cccnc3)cccc12
InChIInChI=1S/C25H21N3O3S/c1-18(2)31-23-14-16-27-25-21(23)9-5-11-24(25)32(29,30)28-22-10-4-3-8-20(22)13-12-19-7-6-15-26-17-19/h3-11,14-18,28H,1-2H3
InChIKeyYGFLSZGQXNKGBW-UHFFFAOYSA-N
XLogP4.62
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-isoquinolin-4-ylethynyl)phenyl]-5-propan-2-yloxyquinoline-8-sulfonamide
CID 175843247
N-[2-(2-pyridin-3-ylethynyl)phenyl]dibenzofuran-4-sulfonamide
CID 175843147
5-methoxy-N-[2-[2-(4-methyl-3-pyridinyl)ethynyl]phenyl]quinoline-8-sulfonamide
CID 175843075
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylic acid
CID 150303390
4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843077
methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
CID 148720493
benzyl 5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]pyridine-2-carboxylate
CID 151351772
2-methoxy-4-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]phenyl]ethynyl]-5-methylbenzoic acid
CID 147517280
N-[4-bromo-2-(2-isoquinolin-4-ylethynyl)phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843235
5-[2-[2-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-phenylphenyl]ethynyl]pyridine-2-carboxylic acid
CID 151344376
2-cyano-N-(2-propan-2-yloxyphenyl)benzenesulfonamide
CID 110756477
N-[4-bromo-5-fluoro-2-[2-(4-methoxy-3-pyridinyl)ethynyl]phenyl]-5-methoxyquinoline-8-sulfonamide
CID 175843163

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide (CID 175843288) is 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide is CC(C)Oc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3cccnc3)cccc12.
What is the InChIKey of 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is YGFLSZGQXNKGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-18(2)31-23-14-16-27-25-21(23)9-5-11-24(25)32(29,30)28-22-10-4-3-8-20(22)13-12-19-7-6-15-26-17-19/h3-11,14-18,28H,1-2H3.
What are the key properties of 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 175843288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).