4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

C13H13N5O3S — CID 67996300

IUPAC4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(O)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H13N5O3S/c1-14-22(20,21)8-2-3-11(19)10(6-8)18-13-9-4-5-15-12(9)16-7-17-13/h2-7,14,19H,1H3,(H2,15,16,17,18)
InChIKeyXCURJJGGNCIJHG-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.32
Rot. Bonds4

About 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide

4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (PubChem CID 67996300) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
PubChem CID67996300
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(O)c(Nc2ncnc3[nH]ccc23)c1
InChIInChI=1S/C13H13N5O3S/c1-14-22(20,21)8-2-3-11(19)10(6-8)18-13-9-4-5-15-12(9)16-7-17-13/h2-7,14,19H,1H3,(H2,15,16,17,18)
InChIKeyXCURJJGGNCIJHG-UHFFFAOYSA-N
XLogP1.32
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The IUPAC name of 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide (CID 67996300) is 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The canonical SMILES for 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is CNS(=O)(=O)c1ccc(O)c(Nc2ncnc3[nH]ccc23)c1.
What is the InChIKey of 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
The InChIKey is XCURJJGGNCIJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3S/c1-14-22(20,21)8-2-3-11(19)10(6-8)18-13-9-4-5-15-12(9)16-7-17-13/h2-7,14,19H,1H3,(H2,15,16,17,18).
What are the key properties of 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide?
4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide has a molecular weight of 319.35 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide is sourced from PubChem (CID 67996300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).