methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate

C22H27ClF3N3O5S2 — CID 176690516

IUPACmethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate
SMILESCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cc(-c2c(C)cc(NS(=O)(=O)C(F)(F)F)cc2C)cc(Cl)n1
InChIInChI=1S/C22H27ClF3N3O5S2/c1-12-7-15(29-36(32,33)22(24,25)26)8-13(2)20(12)14-9-16(27-18(23)10-14)17(11-19(30)34-6)28-35(31)21(3,4)5/h7-10,17,28-29H,11H2,1-6H3/t17-,35+/m0/s1
InChIKeyXRMOQZDRMSBLID-YFMKOLDFSA-N
MW570.06 g/mol
LogP4.94
Rot. Bonds8

About methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate

methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate (PubChem CID 176690516) has the molecular formula C22H27ClF3N3O5S2 and a molecular weight of 570.06 g/mol. Its IUPAC name is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate
PubChem CID176690516
Molecular FormulaC22H27ClF3N3O5S2
Molecular Weight570.06 g/mol
Exact Mass569.10
IUPAC Namemethyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate
SMILESCOC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cc(-c2c(C)cc(NS(=O)(=O)C(F)(F)F)cc2C)cc(Cl)n1
InChIInChI=1S/C22H27ClF3N3O5S2/c1-12-7-15(29-36(32,33)22(24,25)26)8-13(2)20(12)14-9-16(27-18(23)10-14)17(11-19(30)34-6)28-35(31)21(3,4)5/h7-10,17,28-29H,11H2,1-6H3/t17-,35+/m0/s1
InChIKeyXRMOQZDRMSBLID-YFMKOLDFSA-N
XLogP4.94
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.06
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate?
The IUPAC name of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate (CID 176690516) is methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate?
The canonical SMILES for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate is COC(=O)C[C@H](N[S@](=O)C(C)(C)C)c1cc(-c2c(C)cc(NS(=O)(=O)C(F)(F)F)cc2C)cc(Cl)n1.
What is the InChIKey of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate?
The InChIKey is XRMOQZDRMSBLID-YFMKOLDFSA-N. The full InChI is InChI=1S/C22H27ClF3N3O5S2/c1-12-7-15(29-36(32,33)22(24,25)26)8-13(2)20(12)14-9-16(27-18(23)10-14)17(11-19(30)34-6)28-35(31)21(3,4)5/h7-10,17,28-29H,11H2,1-6H3/t17-,35+/m0/s1.
What are the key properties of methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate?
methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate has a molecular weight of 570.06 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-[6-chloro-4-[2,6-dimethyl-4-(trifluoromethylsulfonylamino)phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 176690516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).