6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

C39H50N2O8S — CID 87422151

About 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine

6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 87422151) has the molecular formula C39H50N2O8S and a molecular weight of 706.90 g/mol. Its IUPAC name is 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 87422151
• Molecular Formula: C39H50N2O8S
• Molecular Weight: 706.90 g/mol
• Exact Mass: 706.33
• IUPAC Name: 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OC[C@H]4CO4)[C@@H]3c3ccc(C(OC)C4CC4)cc3)cc21
• InChI: InChI=1S/C39H50N2O8S/c1-27-5-14-33(15-6-27)50(42,43)41-22-36(48-24-28-7-16-35-34(21-28)40(18-20-46-35)17-4-19-44-2)38(37(23-41)49-26-32-25-47-32)29-8-10-30(11-9-29)39(45-3)31-12-13-31/h5-11,14-16,21,31-32,36-39H,4,12-13,17-20,22-26H2,1-3H3/t32-,36+,37-,38-,39?/m1/s1
• InChIKey: BZGNZWJNQJSESN-WHWGQBFBSA-N
• XLogP: 5.49
• TPSA: 99.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine (CID 87422151) is 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is COCCCN1CCOc2ccc(CO[C@H]3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H](OC[C@H]4CO4)[C@@H]3c3ccc(C(OC)C4CC4)cc3)cc21.

What is the InChIKey of 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

The InChIKey is BZGNZWJNQJSESN-WHWGQBFBSA-N. The full InChI is InChI=1S/C39H50N2O8S/c1-27-5-14-33(15-6-27)50(42,43)41-22-36(48-24-28-7-16-35-34(21-28)40(18-20-46-35)17-4-19-44-2)38(37(23-41)49-26-32-25-47-32)29-8-10-30(11-9-29)39(45-3)31-12-13-31/h5-11,14-16,21,31-32,36-39H,4,12-13,17-20,22-26H2,1-3H3/t32-,36+,37-,38-,39?/m1/s1.

What are the key properties of 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine?

6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 706.90 g/mol, XLogP of 5.49, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R,4R,5S)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-1-(4-methylphenyl)sulfonyl-5-[[(2R)-oxiran-2-yl]methoxy]piperidin-3-yl]oxymethyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 87422151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).