N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide

C28H25N5O2S — CID 123636462

About N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide

N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide (PubChem CID 123636462) has the molecular formula C28H25N5O2S and a molecular weight of 495.61 g/mol. Its IUPAC name is N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide
• PubChem CID: 123636462
• Molecular Formula: C28H25N5O2S
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc(-c2ccc3ncc4[nH]nc(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cc1
• InChI: InChI=1S/C28H25N5O2S/c1-4-36(34,35)33-22-12-7-18(8-13-22)20-9-14-24-23(15-20)26-25(16-30-24)31-32-27(26)19-5-10-21(11-6-19)28(2,3)17-29/h5-16,33H,4H2,1-3H3,(H,31,32)
• InChIKey: IHLMXFDKMPOZNH-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide?

The IUPAC name of N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide (CID 123636462) is N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide.

What is the SMILES notation for N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide?

The canonical SMILES for N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2ccc3ncc4[nH]nc(-c5ccc(C(C)(C)C#N)cc5)c4c3c2)cc1.

What is the InChIKey of N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide?

The InChIKey is IHLMXFDKMPOZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2S/c1-4-36(34,35)33-22-12-7-18(8-13-22)20-9-14-24-23(15-20)26-25(16-30-24)31-32-27(26)19-5-10-21(11-6-19)28(2,3)17-29/h5-16,33H,4H2,1-3H3,(H,31,32).

What are the key properties of N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide?

N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide has a molecular weight of 495.61 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[4-(2-cyanopropan-2-yl)phenyl]-3H-pyrazolo[3,4-c]quinolin-8-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 123636462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).