N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine

C22H27NO5S — CID 134884061

About N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine

N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine (PubChem CID 134884061) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine.

Molecular Properties

• Compound Name: N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine
• PubChem CID: 134884061
• Molecular Formula: C22H27NO5S
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.16
• IUPAC Name: N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine
• SMILES: CN(O)[C@@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1/C=C/c1ccccc1
• InChI: InChI=1S/C22H27NO5S/c1-22(2)27-20(15-14-17-10-6-4-7-11-17)21(28-22)19(23(3)24)16-29(25,26)18-12-8-5-9-13-18/h4-15,19-21,24H,16H2,1-3H3/b15-14+/t19-,20-,21+/m0/s1
• InChIKey: DMTWJISOXIORID-HKYAMAMJSA-N
• XLogP: 3.38
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine?

The IUPAC name of N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine (CID 134884061) is N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine.

What is the SMILES notation for N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine?

The canonical SMILES for N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine is CN(O)[C@@H](CS(=O)(=O)c1ccccc1)[C@H]1OC(C)(C)O[C@H]1/C=C/c1ccccc1.

What is the InChIKey of N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine?

The InChIKey is DMTWJISOXIORID-HKYAMAMJSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-22(2)27-20(15-14-17-10-6-4-7-11-17)21(28-22)19(23(3)24)16-29(25,26)18-12-8-5-9-13-18/h4-15,19-21,24H,16H2,1-3H3/b15-14+/t19-,20-,21+/m0/s1.

What are the key properties of N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine?

N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine has a molecular weight of 417.53 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(benzenesulfonyl)-1-[(4R,5S)-2,2-dimethyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]ethyl]-N-methylhydroxylamine is sourced from PubChem (CID 134884061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).