N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C20H23BrN6O4S — CID 66536349

About N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 66536349) has the molecular formula C20H23BrN6O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
• PubChem CID: 66536349
• Molecular Formula: C20H23BrN6O4S
• Molecular Weight: 523.41 g/mol
• Exact Mass: 522.07
• IUPAC Name: N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
• SMILES: COc1ccc(Br)c(CNCCCSc2nnnn2C)c1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H23BrN6O4S/c1-26-20(23-24-25-26)32-11-3-10-22-12-16-17(21)8-9-18(30-2)19(16)31-13-14-4-6-15(7-5-14)27(28)29/h4-9,22H,3,10-13H2,1-2H3
• InChIKey: STGVWODWFQQYOT-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.41
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

The IUPAC name of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 66536349) is N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1ccc(Br)c(CNCCCSc2nnnn2C)c1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

The InChIKey is STGVWODWFQQYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O4S/c1-26-20(23-24-25-26)32-11-3-10-22-12-16-17(21)8-9-18(30-2)19(16)31-13-14-4-6-15(7-5-14)27(28)29/h4-9,22H,3,10-13H2,1-2H3.

What are the key properties of N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 523.41 g/mol, XLogP of 3.74, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-bromo-3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 66536349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).