2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide

C25H17F2N5O3S — CID 122178112

IUPAC2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nncc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)16-2-4-22-19(10-16)20(14-30-31-22)15-6-8-28-9-7-15/h2-14,32H,1H3
InChIKeyVJVJKCSIKUBVIO-UHFFFAOYSA-N
MW505.51 g/mol
LogP4.84
Rot. Bonds6

About 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide (PubChem CID 122178112) has the molecular formula C25H17F2N5O3S and a molecular weight of 505.51 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
PubChem CID122178112
Molecular FormulaC25H17F2N5O3S
Molecular Weight505.51 g/mol
Exact Mass505.10
IUPAC Name2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nncc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)16-2-4-22-19(10-16)20(14-30-31-22)15-6-8-28-9-7-15/h2-14,32H,1H3
InChIKeyVJVJKCSIKUBVIO-UHFFFAOYSA-N
XLogP4.84
TPSA106.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide (CID 122178112) is 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nncc(-c4ccncc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
The InChIKey is VJVJKCSIKUBVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)16-2-4-22-19(10-16)20(14-30-31-22)15-6-8-28-9-7-15/h2-14,32H,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide has a molecular weight of 505.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-(4-pyridin-4-ylcinnolin-6-yl)-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 122178112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).