N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide

C39H36BrN3O5S — CID 71501119

About N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide

N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 71501119) has the molecular formula C39H36BrN3O5S and a molecular weight of 738.70 g/mol. Its IUPAC name is N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide
• PubChem CID: 71501119
• Molecular Formula: C39H36BrN3O5S
• Molecular Weight: 738.70 g/mol
• Exact Mass: 737.16
• IUPAC Name: N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide
• SMILES: C=CCN1[C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H36BrN3O5S/c1-2-26-42-35(27-41-49(46,47)37-21-13-12-20-34(37)43(44)45)38(29-22-24-33(40)25-23-29)36(42)28-48-39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h2-25,35-36,38,41H,1,26-28H2/t35-,36-,38+/m0/s1
• InChIKey: AGPZGMMUKSQBNY-CYAOVYSGSA-N
• XLogP: 7.67
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.70
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide (CID 71501119) is N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide is C=CCN1[C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](c2ccc(Br)cc2)[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide?

The InChIKey is AGPZGMMUKSQBNY-CYAOVYSGSA-N. The full InChI is InChI=1S/C39H36BrN3O5S/c1-2-26-42-35(27-41-49(46,47)37-21-13-12-20-34(37)43(44)45)38(29-22-24-33(40)25-23-29)36(42)28-48-39(30-14-6-3-7-15-30,31-16-8-4-9-17-31)32-18-10-5-11-19-32/h2-25,35-36,38,41H,1,26-28H2/t35-,36-,38+/m0/s1.

What are the key properties of N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide?

N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 738.70 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4R)-3-(4-bromophenyl)-1-prop-2-enyl-4-(trityloxymethyl)azetidin-2-yl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 71501119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).