N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C31H33BrN2O4S — CID 18512211

About N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512211) has the molecular formula C31H33BrN2O4S and a molecular weight of 609.59 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
• PubChem CID: 18512211
• Molecular Formula: C31H33BrN2O4S
• Molecular Weight: 609.59 g/mol
• Exact Mass: 608.13
• IUPAC Name: N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
• SMILES: Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCBr)c2)cc1
• InChI: InChI=1S/C31H33BrN2O4S/c1-24-30(33-39(2,35)36)13-7-14-31(24)34(22-25-9-4-3-5-10-25)23-26-15-17-27(18-16-26)38-29-12-6-11-28(21-29)37-20-8-19-32/h3-7,9-18,21,33H,8,19-20,22-23H2,1-2H3
• InChIKey: NNSQTTNZXYAHGJ-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512211) is N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCBr)c2)cc1.

What is the InChIKey of N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?

The InChIKey is NNSQTTNZXYAHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrN2O4S/c1-24-30(33-39(2,35)36)13-7-14-31(24)34(22-25-9-4-3-5-10-25)23-26-15-17-27(18-16-26)38-29-12-6-11-28(21-29)37-20-8-19-32/h3-7,9-18,21,33H,8,19-20,22-23H2,1-2H3.

What are the key properties of N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?

N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 609.59 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[benzyl-[[4-[3-(3-bromopropoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).