N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C19H21NO5S — CID 95379516

About N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 95379516) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• PubChem CID: 95379516
• Molecular Formula: C19H21NO5S
• Molecular Weight: 375.45 g/mol
• Exact Mass: 375.11
• IUPAC Name: N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• SMILES: O=S(=O)(NC[C@](O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21NO5S/c21-19(15-6-7-15,14-4-2-1-3-5-14)13-20-26(22,23)16-8-9-17-18(12-16)25-11-10-24-17/h1-5,8-9,12,15,20-21H,6-7,10-11,13H2/t19-/m0/s1
• InChIKey: OHOITYDUHJFWLD-IBGZPJMESA-N
• XLogP: 2.03
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.45
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The IUPAC name of N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 95379516) is N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

What is the SMILES notation for N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The canonical SMILES for N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC[C@](O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

The InChIKey is OHOITYDUHJFWLD-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21NO5S/c21-19(15-6-7-15,14-4-2-1-3-5-14)13-20-26(22,23)16-8-9-17-18(12-16)25-11-10-24-17/h1-5,8-9,12,15,20-21H,6-7,10-11,13H2/t19-/m0/s1.

What are the key properties of N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?

N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 375.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 95379516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).