4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide

C25H24N8O3S — CID 71198519

IUPAC4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C25H24N8O3S/c26-37(34,35)20-12-10-19(11-13-20)36-18-8-6-16(7-9-18)21-14-27-25-22(24-29-31-32-30-24)15-28-33(25)23(21)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H2,26,34,35)(H,29,30,31,32)
InChIKeyNRWFTCCWSKPEAY-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.06
Rot. Bonds6

About 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide

4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide (PubChem CID 71198519) has the molecular formula C25H24N8O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide
PubChem CID71198519
Molecular FormulaC25H24N8O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Name4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1
InChIInChI=1S/C25H24N8O3S/c26-37(34,35)20-12-10-19(11-13-20)36-18-8-6-16(7-9-18)21-14-27-25-22(24-29-31-32-30-24)15-28-33(25)23(21)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H2,26,34,35)(H,29,30,31,32)
InChIKeyNRWFTCCWSKPEAY-UHFFFAOYSA-N
XLogP4.06
TPSA154.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide?
The IUPAC name of 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide (CID 71198519) is 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide.
What is the SMILES notation for 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide?
The canonical SMILES for 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide is NS(=O)(=O)c1ccc(Oc2ccc(-c3cnc4c(-c5nn[nH]n5)cnn4c3C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide?
The InChIKey is NRWFTCCWSKPEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3S/c26-37(34,35)20-12-10-19(11-13-20)36-18-8-6-16(7-9-18)21-14-27-25-22(24-29-31-32-30-24)15-28-33(25)23(21)17-4-2-1-3-5-17/h6-15,17H,1-5H2,(H2,26,34,35)(H,29,30,31,32).
What are the key properties of 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide?
4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide has a molecular weight of 516.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]benzenesulfonamide is sourced from PubChem (CID 71198519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).