2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

C25H19F2N3O4S2 — CID 73295615

IUPAC2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N3O4S2/c1-30-13-16-9-14(3-5-18(16)25(30)31)21-6-7-22(35-21)15-10-20(24(34-2)28-12-15)29-36(32,33)23-8-4-17(26)11-19(23)27/h3-12,29H,13H2,1-2H3
InChIKeyDQWDJLNZAAGTKD-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.15
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 73295615) has the molecular formula C25H19F2N3O4S2 and a molecular weight of 527.57 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID73295615
Molecular FormulaC25H19F2N3O4S2
Molecular Weight527.57 g/mol
Exact Mass527.08
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H19F2N3O4S2/c1-30-13-16-9-14(3-5-18(16)25(30)31)21-6-7-22(35-21)15-10-20(24(34-2)28-12-15)29-36(32,33)23-8-4-17(26)11-19(23)27/h3-12,29H,13H2,1-2H3
InChIKeyDQWDJLNZAAGTKD-UHFFFAOYSA-N
XLogP5.15
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide (CID 73295615) is 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc(-c3ccc4c(c3)CN(C)C4=O)s2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is DQWDJLNZAAGTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4S2/c1-30-13-16-9-14(3-5-18(16)25(30)31)21-6-7-22(35-21)15-10-20(24(34-2)28-12-15)29-36(32,33)23-8-4-17(26)11-19(23)27/h3-12,29H,13H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 527.57 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 73295615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).