4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide

C23H15BrN4O3S2 — CID 11720823

About 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide

4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide (PubChem CID 11720823) has the molecular formula C23H15BrN4O3S2 and a molecular weight of 539.44 g/mol. Its IUPAC name is 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
• PubChem CID: 11720823
• Molecular Formula: C23H15BrN4O3S2
• Molecular Weight: 539.44 g/mol
• Exact Mass: 537.98
• IUPAC Name: 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide
• SMILES: O=C(c1cccs1)c1cnn2c(-c3cccc(NS(=O)(=O)c4ccc(Br)cc4)c3)ccnc12
• InChI: InChI=1S/C23H15BrN4O3S2/c24-16-6-8-18(9-7-16)33(30,31)27-17-4-1-3-15(13-17)20-10-11-25-23-19(14-26-28(20)23)22(29)21-5-2-12-32-21/h1-14,27H
• InChIKey: BJPBOOUDZZRJCY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 93.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.44
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?

The IUPAC name of 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide (CID 11720823) is 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide.

What is the SMILES notation for 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?

The canonical SMILES for 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide is O=C(c1cccs1)c1cnn2c(-c3cccc(NS(=O)(=O)c4ccc(Br)cc4)c3)ccnc12.

What is the InChIKey of 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?

The InChIKey is BJPBOOUDZZRJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O3S2/c24-16-6-8-18(9-7-16)33(30,31)27-17-4-1-3-15(13-17)20-10-11-25-23-19(14-26-28(20)23)22(29)21-5-2-12-32-21/h1-14,27H.

What are the key properties of 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide?

4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide has a molecular weight of 539.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11720823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).