4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide

C21H24N6O3S — CID 57477508

IUPAC4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H24N6O3S/c22-31(29,30)16-4-1-15(2-5-16)3-6-18(28)27-12-11-26(13-21(27)8-9-21)20-17-7-10-23-19(17)24-14-25-20/h1-2,4-5,7,10,14H,3,6,8-9,11-13H2,(H2,22,29,30)(H,23,24,25)
InChIKeyNOKNXXXIHXYPBT-UHFFFAOYSA-N
MW440.53 g/mol
LogP1.42
Rot. Bonds5

About 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide

4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide (PubChem CID 57477508) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
PubChem CID57477508
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1
InChIInChI=1S/C21H24N6O3S/c22-31(29,30)16-4-1-15(2-5-16)3-6-18(28)27-12-11-26(13-21(27)8-9-21)20-17-7-10-23-19(17)24-14-25-20/h1-2,4-5,7,10,14H,3,6,8-9,11-13H2,(H2,22,29,30)(H,23,24,25)
InChIKeyNOKNXXXIHXYPBT-UHFFFAOYSA-N
XLogP1.42
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide (CID 57477508) is 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCC(=O)N2CCN(c3ncnc4[nH]ccc34)CC23CC3)cc1.
What is the InChIKey of 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide?
The InChIKey is NOKNXXXIHXYPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c22-31(29,30)16-4-1-15(2-5-16)3-6-18(28)27-12-11-26(13-21(27)8-9-21)20-17-7-10-23-19(17)24-14-25-20/h1-2,4-5,7,10,14H,3,6,8-9,11-13H2,(H2,22,29,30)(H,23,24,25).
What are the key properties of 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide?
4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide has a molecular weight of 440.53 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-3-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 57477508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).