N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide

C38H36N6O4S — CID 22018585

About N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide

N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 22018585) has the molecular formula C38H36N6O4S and a molecular weight of 672.81 g/mol. Its IUPAC name is N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
• PubChem CID: 22018585
• Molecular Formula: C38H36N6O4S
• Molecular Weight: 672.81 g/mol
• Exact Mass: 672.25
• IUPAC Name: N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide
• SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccc(CN(Cc2cc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1
• InChI: InChI=1S/C38H36N6O4S/c45-44(46)35-14-3-4-16-37(35)49(47,48)43(27-32-12-5-6-21-39-32)25-29-19-17-28(18-20-29)24-42(26-33-23-31-9-1-2-13-34(31)41-33)36-15-7-10-30-11-8-22-40-38(30)36/h1-6,8-9,11-14,16-23,36,41H,7,10,15,24-27H2
• InChIKey: PZTJBSQGMRNFGK-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 125.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.81
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?

The IUPAC name of N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 22018585) is N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide.

What is the SMILES notation for N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?

The canonical SMILES for N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(Cc1ccc(CN(Cc2cc3ccccc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1.

What is the InChIKey of N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?

The InChIKey is PZTJBSQGMRNFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N6O4S/c45-44(46)35-14-3-4-16-37(35)49(47,48)43(27-32-12-5-6-21-39-32)25-29-19-17-28(18-20-29)24-42(26-33-23-31-9-1-2-13-34(31)41-33)36-15-7-10-30-11-8-22-40-38(30)36/h1-6,8-9,11-14,16-23,36,41H,7,10,15,24-27H2.

What are the key properties of N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide?

N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 672.81 g/mol, XLogP of 7.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[1H-indol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methyl]-2-nitro-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 22018585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).