2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

C24H17F2N3O3S2 — CID 73296115

IUPAC2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=C1NCCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21
InChIInChI=1S/C24H17F2N3O3S2/c25-17-2-6-23(20(26)11-17)34(31,32)29-18-10-16(12-27-13-18)22-5-4-21(33-22)15-1-3-19-14(9-15)7-8-28-24(19)30/h1-6,9-13,29H,7-8H2,(H,28,30)
InChIKeyOBARSIUPMNRNMU-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.84
Rot. Bonds5

About 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 73296115) has the molecular formula C24H17F2N3O3S2 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID73296115
Molecular FormulaC24H17F2N3O3S2
Molecular Weight497.55 g/mol
Exact Mass497.07
IUPAC Name2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESO=C1NCCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21
InChIInChI=1S/C24H17F2N3O3S2/c25-17-2-6-23(20(26)11-17)34(31,32)29-18-10-16(12-27-13-18)22-5-4-21(33-22)15-1-3-19-14(9-15)7-8-28-24(19)30/h1-6,9-13,29H,7-8H2,(H,28,30)
InChIKeyOBARSIUPMNRNMU-UHFFFAOYSA-N
XLogP4.84
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (CID 73296115) is 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is O=C1NCCc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc21.
What is the InChIKey of 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is OBARSIUPMNRNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N3O3S2/c25-17-2-6-23(20(26)11-17)34(31,32)29-18-10-16(12-27-13-18)22-5-4-21(33-22)15-1-3-19-14(9-15)7-8-28-24(19)30/h1-6,9-13,29H,7-8H2,(H,28,30).
What are the key properties of 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 497.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[5-[5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 73296115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).