4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide

C22H13ClFN3O2S — CID 175843077

IUPAC4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccccc1C#Cc1cccnc1)c1c(F)ccc2c(Cl)ccnc12
InChIInChI=1S/C22H13ClFN3O2S/c23-18-11-13-26-21-17(18)9-10-19(24)22(21)30(28,29)27-20-6-2-1-5-16(20)8-7-15-4-3-12-25-14-15/h1-6,9-14,27H
InChIKeyYUJQOCMOOJBPQZ-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.62
Rot. Bonds3

About 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide

4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide (PubChem CID 175843077) has the molecular formula C22H13ClFN3O2S and a molecular weight of 437.88 g/mol. Its IUPAC name is 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
PubChem CID175843077
Molecular FormulaC22H13ClFN3O2S
Molecular Weight437.88 g/mol
Exact Mass437.04
IUPAC Name4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccccc1C#Cc1cccnc1)c1c(F)ccc2c(Cl)ccnc12
InChIInChI=1S/C22H13ClFN3O2S/c23-18-11-13-26-21-17(18)9-10-19(24)22(21)30(28,29)27-20-6-2-1-5-16(20)8-7-15-4-3-12-25-14-15/h1-6,9-14,27H
InChIKeyYUJQOCMOOJBPQZ-UHFFFAOYSA-N
XLogP4.62
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yloxy-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide
CID 175843288
N-[2-(2-pyridin-3-ylethynyl)phenyl]dibenzofuran-4-sulfonamide
CID 175843147
4-(2-methylphenyl)-N-[2-(2-pyridin-3-ylethynyl)phenyl]benzenesulfonamide
CID 175843270
N-[4-bromo-5-fluoro-2-(2-pyridin-3-ylethynyl)phenyl]-7-methylquinoline-8-sulfonamide
CID 175843256
methyl 4-[2-[2-[(4-chloroquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylate
CID 148720493
N-[2-[2-(6-acetyl-3-pyridinyl)ethynyl]phenyl]-2,4-dichloroquinoline-8-sulfonamide
CID 154949052
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806
N-[2-(3-hydroxyprop-1-ynyl)phenyl]pyridine-3-sulfonamide
CID 60814918
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
4,8-dichloro-7-fluoroquinoline
CID 130131663
4-[2-[2-[(7-methylquinolin-8-yl)sulfonylamino]phenyl]ethynyl]isoquinoline-1-carboxylic acid
CID 151812332

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
The IUPAC name of 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide (CID 175843077) is 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
The canonical SMILES for 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide is O=S(=O)(Nc1ccccc1C#Cc1cccnc1)c1c(F)ccc2c(Cl)ccnc12.
What is the InChIKey of 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
The InChIKey is YUJQOCMOOJBPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFN3O2S/c23-18-11-13-26-21-17(18)9-10-19(24)22(21)30(28,29)27-20-6-2-1-5-16(20)8-7-15-4-3-12-25-14-15/h1-6,9-14,27H.
What are the key properties of 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide?
4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide has a molecular weight of 437.88 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-fluoro-N-[2-(2-pyridin-3-ylethynyl)phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 175843077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).