N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H27N5O3S — CID 129043245

About N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129043245) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 129043245
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: Cc1cncc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
• InChI: InChI=1S/C27H27N5O3S/c1-20-16-21(18-28-17-20)19-31-12-14-32(15-13-31)27(33)23-7-9-24(10-8-23)30-36(34,35)25-6-2-4-22-5-3-11-29-26(22)25/h2-11,16-18,30H,12-15,19H2,1H3
• InChIKey: PZGRLZYBZXPPQX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 129043245) is N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is Cc1cncc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1.

What is the InChIKey of N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is PZGRLZYBZXPPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-20-16-21(18-28-17-20)19-31-12-14-32(15-13-31)27(33)23-7-9-24(10-8-23)30-36(34,35)25-6-2-4-22-5-3-11-29-26(22)25/h2-11,16-18,30H,12-15,19H2,1H3.

What are the key properties of N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 501.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[(5-methyl-3-pyridinyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129043245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).