N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

C19H25BrF2N2O3S — CID 90238576

About N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 90238576) has the molecular formula C19H25BrF2N2O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
• PubChem CID: 90238576
• Molecular Formula: C19H25BrF2N2O3S
• Molecular Weight: 479.39 g/mol
• Exact Mass: 478.07
• IUPAC Name: N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
• SMILES: Cc1noc(C)c1[C@H](O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F
• InChI: InChI=1S/C19H25BrF2N2O3S/c1-10-17(11(2)27-23-10)16(25)9-19(6,24-28(26)18(3,4)5)12-7-13(20)15(22)8-14(12)21/h7-8,16,24-25H,9H2,1-6H3/t16-,19+,28?/m1/s1
• InChIKey: CDEFITHFMSYEFT-NBYKKAQFSA-N
• XLogP: 4.72
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.39
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide (CID 90238576) is N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is Cc1noc(C)c1[C@H](O)C[C@](C)(NS(=O)C(C)(C)C)c1cc(Br)c(F)cc1F.

What is the InChIKey of N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?

The InChIKey is CDEFITHFMSYEFT-NBYKKAQFSA-N. The full InChI is InChI=1S/C19H25BrF2N2O3S/c1-10-17(11(2)27-23-10)16(25)9-19(6,24-28(26)18(3,4)5)12-7-13(20)15(22)8-14(12)21/h7-8,16,24-25H,9H2,1-6H3/t16-,19+,28?/m1/s1.

What are the key properties of N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide?

N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 479.39 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-2-(5-bromo-2,4-difluorophenyl)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90238576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).