7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide

C22H21N5O5S — CID 71611362

IUPAC7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(CO)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C22H21N5O5S/c1-31-21-17(10-25-22(27-21)32-2)14-6-7-16-18(9-14)24-11-19(33(23,29)30)20(16)26-15-5-3-4-13(8-15)12-28/h3-11,28H,12H2,1-2H3,(H,24,26)(H2,23,29,30)
InChIKeyAUMNOEFUBYXMOM-UHFFFAOYSA-N
MW467.51 g/mol
LogP2.59
Rot. Bonds7

About 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide

7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide (PubChem CID 71611362) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide.

Molecular Properties

Compound Name7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide
PubChem CID71611362
Molecular FormulaC22H21N5O5S
Molecular Weight467.51 g/mol
Exact Mass467.13
IUPAC Name7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide
SMILESCOc1ncc(-c2ccc3c(Nc4cccc(CO)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1
InChIInChI=1S/C22H21N5O5S/c1-31-21-17(10-25-22(27-21)32-2)14-6-7-16-18(9-14)24-11-19(33(23,29)30)20(16)26-15-5-3-4-13(8-15)12-28/h3-11,28H,12H2,1-2H3,(H,24,26)(H2,23,29,30)
InChIKeyAUMNOEFUBYXMOM-UHFFFAOYSA-N
XLogP2.59
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide?
The IUPAC name of 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide (CID 71611362) is 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide.
What is the SMILES notation for 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide?
The canonical SMILES for 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide is COc1ncc(-c2ccc3c(Nc4cccc(CO)c4)c(S(N)(=O)=O)cnc3c2)c(OC)n1.
What is the InChIKey of 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide?
The InChIKey is AUMNOEFUBYXMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-31-21-17(10-25-22(27-21)32-2)14-6-7-16-18(9-14)24-11-19(33(23,29)30)20(16)26-15-5-3-4-13(8-15)12-28/h3-11,28H,12H2,1-2H3,(H,24,26)(H2,23,29,30).
What are the key properties of 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide?
7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide has a molecular weight of 467.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxypyrimidin-5-yl)-4-[3-(hydroxymethyl)anilino]quinoline-3-sulfonamide is sourced from PubChem (CID 71611362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).