N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C35H40N4O3S — CID 129042687

About N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 129042687) has the molecular formula C35H40N4O3S and a molecular weight of 596.80 g/mol. Its IUPAC name is N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• PubChem CID: 129042687
• Molecular Formula: C35H40N4O3S
• Molecular Weight: 596.80 g/mol
• Exact Mass: 596.28
• IUPAC Name: N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
• SMILES: CC(CC1CCCC1)c1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1
• InChI: InChI=1S/C35H40N4O3S/c1-26(24-27-6-2-3-7-27)29-13-11-28(12-14-29)25-38-20-22-39(23-21-38)35(40)31-15-17-32(18-16-31)37-43(41,42)33-10-4-8-30-9-5-19-36-34(30)33/h4-5,8-19,26-27,37H,2-3,6-7,20-25H2,1H3
• InChIKey: HFVLRHBCRIYCCJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The IUPAC name of N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 129042687) is N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

What is the SMILES notation for N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The canonical SMILES for N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(CC1CCCC1)c1ccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)cc1.

What is the InChIKey of N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

The InChIKey is HFVLRHBCRIYCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O3S/c1-26(24-27-6-2-3-7-27)29-13-11-28(12-14-29)25-38-20-22-39(23-21-38)35(40)31-15-17-32(18-16-31)37-43(41,42)33-10-4-8-30-9-5-19-36-34(30)33/h4-5,8-19,26-27,37H,2-3,6-7,20-25H2,1H3.

What are the key properties of N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?

N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 596.80 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-(1-cyclopentylpropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 129042687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).