4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

C28H33FN2O4S2 — CID 139485001

IUPAC4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](C)NSC(C)(C)C)c1
InChIInChI=1S/C28H33FN2O4S2/c1-7-37(34,35)17-19-8-13-22(27(33)20-9-11-21(29)12-10-20)24(14-19)25-16-31(6)26(32)15-23(25)18(2)30-36-28(3,4)5/h8-16,18,30H,7,17H2,1-6H3/t18-/m1/s1
InChIKeyVTNLENXIEXOQQB-GOSISDBHSA-N
MW544.71 g/mol
LogP5.45
Rot. Bonds9

About 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139485001) has the molecular formula C28H33FN2O4S2 and a molecular weight of 544.71 g/mol. Its IUPAC name is 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139485001
Molecular FormulaC28H33FN2O4S2
Molecular Weight544.71 g/mol
Exact Mass544.19
IUPAC Name4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](C)NSC(C)(C)C)c1
InChIInChI=1S/C28H33FN2O4S2/c1-7-37(34,35)17-19-8-13-22(27(33)20-9-11-21(29)12-10-20)24(14-19)25-16-31(6)26(32)15-23(25)18(2)30-36-28(3,4)5/h8-16,18,30H,7,17H2,1-6H3/t18-/m1/s1
InChIKeyVTNLENXIEXOQQB-GOSISDBHSA-N
XLogP5.45
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139485001) is 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@@H](C)NSC(C)(C)C)c1.
What is the InChIKey of 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is VTNLENXIEXOQQB-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33FN2O4S2/c1-7-37(34,35)17-19-8-13-22(27(33)20-9-11-21(29)12-10-20)24(14-19)25-16-31(6)26(32)15-23(25)18(2)30-36-28(3,4)5/h8-16,18,30H,7,17H2,1-6H3/t18-/m1/s1.
What are the key properties of 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 544.71 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139485001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).