(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

IUPAC(R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2nc3cc(N)ccc3s2)c1F
InChIInChI=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
InChIKeyFHWSSJYGJRWXSC-IZPCHGGPSA-N
MW456.01 g/mol
LogP5.97
Rot. Bonds6

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 CID131741290
Molecular FormulaC20H23ClFN3O2S2
Molecular Weight456.01 g/mol
Exact Mass455.09
IUPAC Name(R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2nc3cc(N)ccc3s2)c1F
InChIInChI=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
InChIKeyFHWSSJYGJRWXSC-IZPCHGGPSA-N
XLogP5.97
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).