N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide

C22H22N4O5S — CID 135278716

IUPACN-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc(Oc2cccc(CO)c2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C22H22N4O5S/c1-3-32(29,30)25-16-11-20(19-9-14(2)26(28)21-18(19)7-8-23-21)22(24-12-16)31-17-6-4-5-15(10-17)13-27/h4-12,25,27-28H,3,13H2,1-2H3
InChIKeyZKRULHHOSQHMFR-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.64
Rot. Bonds7

About N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide

N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide (PubChem CID 135278716) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
PubChem CID135278716
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC NameN-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cnc(Oc2cccc(CO)c2)c(-c2cc(C)n(O)c3nccc2-3)c1
InChIInChI=1S/C22H22N4O5S/c1-3-32(29,30)25-16-11-20(19-9-14(2)26(28)21-18(19)7-8-23-21)22(24-12-16)31-17-6-4-5-15(10-17)13-27/h4-12,25,27-28H,3,13H2,1-2H3
InChIKeyZKRULHHOSQHMFR-UHFFFAOYSA-N
XLogP3.64
TPSA126.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-6-[3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 135278717
6-[3-(hydroxymethyl)phenoxy]-5-methylpyridine-3-carbaldehyde
CID 80631507
2-[3-(ethylsulfonylamino)phenoxy]-N-(3-methylbutyl)pyridine-3-carboxamide
CID 53117628
4-[5-(1,1,1,3,3,3-hexafluoropropan-2-ylsulfonyl)-2-[3-(trifluoromethyl)phenoxy]phenyl]-7-hydroxy-6-methylpyrrolo[2,3-b]pyridine
CID 146714086
2-[4-[4-ethylsulfonyl-2-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenoxy]phenyl]acetamide
CID 135278916
[3-(6-amino-5-ethylpyrimidin-4-yl)oxyphenyl]methanol
CID 80872602
[3-[6-(ethylamino)-2-propylpyrimidin-4-yl]oxyphenyl]methanol
CID 80942920
[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]methanol
CID 79869651
[3-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]methanol
CID 79868827
[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]methanol
CID 79869654
N-[4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 135278604
[3-[(5-bromo-4-methyl-2-pyridinyl)oxy]phenyl]methanol
CID 114869670

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide (CID 135278716) is N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1cnc(Oc2cccc(CO)c2)c(-c2cc(C)n(O)c3nccc2-3)c1.
What is the InChIKey of N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
The InChIKey is ZKRULHHOSQHMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-3-32(29,30)25-16-11-20(19-9-14(2)26(28)21-18(19)7-8-23-21)22(24-12-16)31-17-6-4-5-15(10-17)13-27/h4-12,25,27-28H,3,13H2,1-2H3.
What are the key properties of N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide?
N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide has a molecular weight of 454.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(hydroxymethyl)phenoxy]-5-(7-hydroxy-6-methylpyrrolo[2,3-b]pyridin-4-yl)-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 135278716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).