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

C28H32ClFN2O4S2 — CID 139485039

IUPAC4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-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)cc1Cl
InChIInChI=1S/C28H32ClFN2O4S2/c1-7-38(35,36)16-19-12-22(23(13-25(19)29)27(34)18-8-10-20(30)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
InChIKeyPGYBENTVKXWIRO-KRWDZBQOSA-N
MW579.16 g/mol
LogP6.11
Rot. Bonds9

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

4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139485039) has the molecular formula C28H32ClFN2O4S2 and a molecular weight of 579.16 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139485039
Molecular FormulaC28H32ClFN2O4S2
Molecular Weight579.16 g/mol
Exact Mass578.15
IUPAC Name4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-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)cc1Cl
InChIInChI=1S/C28H32ClFN2O4S2/c1-7-38(35,36)16-19-12-22(23(13-25(19)29)27(34)18-8-10-20(30)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
InChIKeyPGYBENTVKXWIRO-KRWDZBQOSA-N
XLogP6.11
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.16
LogP ≤ 56.11
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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Related Compounds

1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
CID 134514491
4-[(S)-[[(S)-tert-butylsulfinyl]amino]-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150320241
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[2-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484738
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 139493585
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 151795641
4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484709
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487030
5-[5-amino-2-(4-fluorobenzoyl)-4-methylphenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514722
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150620557
N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
CID 134514308
4-fluoro-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[1-(sulfinoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487056
tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
CID 134514057

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139485039) is 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-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)cc1Cl.
What is the InChIKey of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is PGYBENTVKXWIRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32ClFN2O4S2/c1-7-38(35,36)16-19-12-22(23(13-25(19)29)27(34)18-8-10-20(30)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-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 579.16 g/mol, XLogP of 6.11, 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-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139485039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).