N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

C32H36N4O2S — CID 22256450

About N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine

N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (PubChem CID 22256450) has the molecular formula C32H36N4O2S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

Molecular Properties

• Compound Name: N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• PubChem CID: 22256450
• Molecular Formula: C32H36N4O2S
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.26
• IUPAC Name: N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
• SMILES: CC(CS(=O)(=O)c1ccccc1)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21
• InChI: InChI=1S/C32H36N4O2S/c1-25(24-39(37,38)30-12-3-2-4-13-30)36(31-14-7-9-28-10-8-20-35-32(28)31)23-27-17-15-26(16-18-27)21-33-22-29-11-5-6-19-34-29/h2-6,8,10-13,15-20,25,31,33H,7,9,14,21-24H2,1H3
• InChIKey: SRJBPLPZIBUDOO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The IUPAC name of N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine (CID 22256450) is N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine.

What is the SMILES notation for N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The canonical SMILES for N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is CC(CS(=O)(=O)c1ccccc1)N(Cc1ccc(CNCc2ccccn2)cc1)C1CCCc2cccnc21.

What is the InChIKey of N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

The InChIKey is SRJBPLPZIBUDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O2S/c1-25(24-39(37,38)30-12-3-2-4-13-30)36(31-14-7-9-28-10-8-20-35-32(28)31)23-27-17-15-26(16-18-27)21-33-22-29-11-5-6-19-34-29/h2-6,8,10-13,15-20,25,31,33H,7,9,14,21-24H2,1H3.

What are the key properties of N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine?

N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine has a molecular weight of 540.73 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(benzenesulfonyl)propan-2-yl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine is sourced from PubChem (CID 22256450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).