N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide

C30H31N3O4S — CID 59078044

About N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide

N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide (PubChem CID 59078044) has the molecular formula C30H31N3O4S and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide.

Molecular Properties

• Compound Name: N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
• PubChem CID: 59078044
• Molecular Formula: C30H31N3O4S
• Molecular Weight: 529.66 g/mol
• Exact Mass: 529.20
• IUPAC Name: N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide
• SMILES: NCc1ccc(S(=O)(=O)NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C30H31N3O4S/c31-22-23-15-17-27(18-16-23)38(35,36)33-29(34)14-8-3-9-19-37-30-21-26(24-10-4-1-5-11-24)20-28(32-30)25-12-6-2-7-13-25/h1-2,4-7,10-13,15-18,20-21H,3,8-9,14,19,22,31H2,(H,33,34)
• InChIKey: PXWSGVDBEBRRIO-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 111.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?

The IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide (CID 59078044) is N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide.

What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?

The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide is NCc1ccc(S(=O)(=O)NC(=O)CCCCCOc2cc(-c3ccccc3)cc(-c3ccccc3)n2)cc1.

What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?

The InChIKey is PXWSGVDBEBRRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4S/c31-22-23-15-17-27(18-16-23)38(35,36)33-29(34)14-8-3-9-19-37-30-21-26(24-10-4-1-5-11-24)20-28(32-30)25-12-6-2-7-13-25/h1-2,4-7,10-13,15-18,20-21H,3,8-9,14,19,22,31H2,(H,33,34).

What are the key properties of N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide?

N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide has a molecular weight of 529.66 g/mol, XLogP of 5.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(aminomethyl)phenyl]sulfonyl-6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanamide is sourced from PubChem (CID 59078044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).