ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide

C25H29N5O2S — CID 145001865

IUPACethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESCC.NS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c1
InChIInChI=1S/C23H23N5O2S.C2H6/c24-31(29,30)21-3-1-2-19(12-21)22-14-27-28-15-20(13-26-23(22)28)17-6-4-16(5-7-17)18-8-10-25-11-9-18;1-2/h1-7,12-15,18,25H,8-11H2,(H2,24,29,30);1-2H3
InChIKeyKYGBXANTDRXHFU-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.20
Rot. Bonds4

About ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide

ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (PubChem CID 145001865) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
PubChem CID145001865
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Nameethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
SMILESCC.NS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c1
InChIInChI=1S/C23H23N5O2S.C2H6/c24-31(29,30)21-3-1-2-19(12-21)22-14-27-28-15-20(13-26-23(22)28)17-6-4-16(5-7-17)18-8-10-25-11-9-18;1-2/h1-7,12-15,18,25H,8-11H2,(H2,24,29,30);1-2H3
InChIKeyKYGBXANTDRXHFU-UHFFFAOYSA-N
XLogP4.20
TPSA102.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The IUPAC name of ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide (CID 145001865) is ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide.
What is the SMILES notation for ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The canonical SMILES for ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is CC.NS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C5CCNCC5)cc4)cnc23)c1.
What is the InChIKey of ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
The InChIKey is KYGBXANTDRXHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S.C2H6/c24-31(29,30)21-3-1-2-19(12-21)22-14-27-28-15-20(13-26-23(22)28)17-6-4-16(5-7-17)18-8-10-25-11-9-18;1-2/h1-7,12-15,18,25H,8-11H2,(H2,24,29,30);1-2H3.
What are the key properties of ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide?
ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide has a molecular weight of 463.61 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[6-(4-piperidin-4-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 145001865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).