2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

C27H20F2N4O4S — CID 176816811

IUPAC2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1nc(-c2ccc3nccc(-c4ccc(CO)nc4)c3c2)ccc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H20F2N4O4S/c1-37-27-25(33-38(35,36)26-9-4-18(28)13-22(26)29)8-7-23(32-27)16-3-6-24-21(12-16)20(10-11-30-24)17-2-5-19(15-34)31-14-17/h2-14,33-34H,15H2,1H3
InChIKeyPZJGEVQMRJMLSC-UHFFFAOYSA-N
MW534.54 g/mol
LogP4.94
Rot. Bonds7

About 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (PubChem CID 176816811) has the molecular formula C27H20F2N4O4S and a molecular weight of 534.54 g/mol. Its IUPAC name is 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
PubChem CID176816811
Molecular FormulaC27H20F2N4O4S
Molecular Weight534.54 g/mol
Exact Mass534.12
IUPAC Name2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide
SMILESCOc1nc(-c2ccc3nccc(-c4ccc(CO)nc4)c3c2)ccc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H20F2N4O4S/c1-37-27-25(33-38(35,36)26-9-4-18(28)13-22(26)29)8-7-23(32-27)16-3-6-24-21(12-16)20(10-11-30-24)17-2-5-19(15-34)31-14-17/h2-14,33-34H,15H2,1H3
InChIKeyPZJGEVQMRJMLSC-UHFFFAOYSA-N
XLogP4.94
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide (CID 176816811) is 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is COc1nc(-c2ccc3nccc(-c4ccc(CO)nc4)c3c2)ccc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
The InChIKey is PZJGEVQMRJMLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N4O4S/c1-37-27-25(33-38(35,36)26-9-4-18(28)13-22(26)29)8-7-23(32-27)16-3-6-24-21(12-16)20(10-11-30-24)17-2-5-19(15-34)31-14-17/h2-14,33-34H,15H2,1H3.
What are the key properties of 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide has a molecular weight of 534.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[6-[4-[6-(hydroxymethyl)-3-pyridinyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 176816811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).