[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate

C24H28N2O6S2 — CID 87401360

About [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate (PubChem CID 87401360) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate.

Molecular Properties

• Compound Name: [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate
• PubChem CID: 87401360
• Molecular Formula: C24H28N2O6S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.14
• IUPAC Name: [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate
• SMILES: Cc1nc(-c2ccc(S(=O)(=O)Oc3ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc3)cc2)cs1
• InChI: InChI=1S/C24H28N2O6S2/c1-16-25-21(15-33-16)17-8-12-20(13-9-17)34(29,30)32-19-10-6-18(7-11-19)22(27)14-26(5)23(28)31-24(2,3)4/h6-13,15,22,27H,14H2,1-5H3
• InChIKey: ZRJNUXUFQNISSR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate?

The IUPAC name of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate (CID 87401360) is [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate.

What is the SMILES notation for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate?

The canonical SMILES for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate is Cc1nc(-c2ccc(S(=O)(=O)Oc3ccc(C(O)CN(C)C(=O)OC(C)(C)C)cc3)cc2)cs1.

What is the InChIKey of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate?

The InChIKey is ZRJNUXUFQNISSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c1-16-25-21(15-33-16)17-8-12-20(13-9-17)34(29,30)32-19-10-6-18(7-11-19)22(27)14-26(5)23(28)31-24(2,3)4/h6-13,15,22,27H,14H2,1-5H3.

What are the key properties of [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate?

[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate has a molecular weight of 504.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonate is sourced from PubChem (CID 87401360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).