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

C28H32F2N2O4S2 — CID 139484784

IUPAC4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2[C@H](C)NSC(C)(C)C)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H32F2N2O4S2/c1-7-38(35,36)16-19-12-22(23(13-25(19)30)27(34)18-8-10-20(29)11-9-18)24-15-32(6)26(33)14-21(24)17(2)31-37-28(3,4)5/h8-15,17,31H,7,16H2,1-6H3/t17-/m0/s1
InChIKeyIXGIHYNJHYWOLD-KRWDZBQOSA-N
MW562.70 g/mol
LogP5.59
Rot. Bonds9

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

4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139484784) has the molecular formula C28H32F2N2O4S2 and a molecular weight of 562.70 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139484784
Molecular FormulaC28H32F2N2O4S2
Molecular Weight562.70 g/mol
Exact Mass562.18
IUPAC Name4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2[C@H](C)NSC(C)(C)C)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H32F2N2O4S2/c1-7-38(35,36)16-19-12-22(23(13-25(19)30)27(34)18-8-10-20(29)11-9-18)24-15-32(6)26(33)14-21(24)17(2)31-37-28(3,4)5/h8-15,17,31H,7,16H2,1-6H3/t17-/m0/s1
InChIKeyIXGIHYNJHYWOLD-KRWDZBQOSA-N
XLogP5.59
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.70
LogP ≤ 55.59
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-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139484784) is 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is CCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2[C@H](C)NSC(C)(C)C)c(C(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is IXGIHYNJHYWOLD-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32F2N2O4S2/c1-7-38(35,36)16-19-12-22(23(13-25(19)30)27(34)18-8-10-20(29)11-9-18)24-15-32(6)26(33)14-21(24)17(2)31-37-28(3,4)5/h8-15,17,31H,7,16H2,1-6H3/t17-/m0/s1.
What are the key properties of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 562.70 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139484784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).