4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide

C21H21N5O3S — CID 46948659

IUPAC4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccccc1-c1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)ccn2n1
InChIInChI=1S/C21H21N5O3S/c1-29-19-5-3-2-4-17(19)18-14-21-24-20(11-13-26(21)25-18)23-12-10-15-6-8-16(9-7-15)30(22,27)28/h2-9,11,13-14H,10,12H2,1H3,(H,23,24)(H2,22,27,28)
InChIKeyBJIIVNOFXPSDRO-UHFFFAOYSA-N
MW423.50 g/mol
LogP2.71
Rot. Bonds7

About 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide

4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide (PubChem CID 46948659) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
PubChem CID46948659
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccccc1-c1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)ccn2n1
InChIInChI=1S/C21H21N5O3S/c1-29-19-5-3-2-4-17(19)18-14-21-24-20(11-13-26(21)25-18)23-12-10-15-6-8-16(9-7-15)30(22,27)28/h2-9,11,13-14H,10,12H2,1H3,(H,23,24)(H2,22,27,28)
InChIKeyBJIIVNOFXPSDRO-UHFFFAOYSA-N
XLogP2.71
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide (CID 46948659) is 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide is COc1ccccc1-c1cc2nc(NCCc3ccc(S(N)(=O)=O)cc3)ccn2n1.
What is the InChIKey of 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is BJIIVNOFXPSDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-29-19-5-3-2-4-17(19)18-14-21-24-20(11-13-26(21)25-18)23-12-10-15-6-8-16(9-7-15)30(22,27)28/h2-9,11,13-14H,10,12H2,1H3,(H,23,24)(H2,22,27,28).
What are the key properties of 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide?
4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 46948659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).