(R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide

C20H23ClFN3O2S2 — CID 131741290

About (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 131741290) has the molecular formula C20H23ClFN3O2S2 and a molecular weight of 456.01 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 131741290
• Molecular Formula: C20H23ClFN3O2S2
• Molecular Weight: 456.01 g/mol
• Exact Mass: 455.09
• IUPAC Name: (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
• SMILES: CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2nc3cc(N)ccc3s2)c1F
• InChI: InChI=1S/C20H23ClFN3O2S2/c1-5-14(25-29(26)20(2,3)4)12-7-8-13(21)18(17(12)22)27-19-24-15-10-11(23)6-9-16(15)28-19/h6-10,14,25H,5,23H2,1-4H3/t14-,29-/m1/s1
• InChIKey: FHWSSJYGJRWXSC-IZPCHGGPSA-N
• XLogP: 5.97
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.01
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide (CID 131741290) is (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide is CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2nc3cc(N)ccc3s2)c1F.

What is the InChIKey of (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

The InChIKey is FHWSSJYGJRWXSC-IZPCHGGPSA-N. The full InChI is InChI=1S/C20H23ClFN3O2S2/c1-5-14(25-29(26)20(2,3)4)12-7-8-13(21)18(17(12)22)27-19-24-15-10-11(23)6-9-16(15)28-19/h6-10,14,25H,5,23H2,1-4H3/t14-,29-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 456.01 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131741290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).