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

C29H35FN2O4S2 — CID 139484912

IUPAC4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NSC(C)(C)C)c1
InChIInChI=1S/C29H35FN2O4S2/c1-18(2)38(35,36)17-20-8-13-23(28(34)21-9-11-22(30)12-10-21)25(14-20)26-16-32(7)27(33)15-24(26)19(3)31-37-29(4,5)6/h8-16,18-19,31H,17H2,1-7H3/t19-/m0/s1
InChIKeyXBZBCZUCDMSZRE-IBGZPJMESA-N
MW558.74 g/mol
LogP5.84
Rot. Bonds9

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

4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139484912) has the molecular formula C29H35FN2O4S2 and a molecular weight of 558.74 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one
PubChem CID139484912
Molecular FormulaC29H35FN2O4S2
Molecular Weight558.74 g/mol
Exact Mass558.20
IUPAC Name4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one
SMILESCC(C)S(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)NSC(C)(C)C)c1
InChIInChI=1S/C29H35FN2O4S2/c1-18(2)38(35,36)17-20-8-13-23(28(34)21-9-11-22(30)12-10-21)25(14-20)26-16-32(7)27(33)15-24(26)19(3)31-37-29(4,5)6/h8-16,18-19,31H,17H2,1-7H3/t19-/m0/s1
InChIKeyXBZBCZUCDMSZRE-IBGZPJMESA-N
XLogP5.84
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.74
LogP ≤ 55.84
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-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one (CID 139484912) is 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one is CC(C)S(=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-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is XBZBCZUCDMSZRE-IBGZPJMESA-N. The full InChI is InChI=1S/C29H35FN2O4S2/c1-18(2)38(35,36)17-20-8-13-23(28(34)21-9-11-22(30)12-10-21)25(14-20)26-16-32(7)27(33)15-24(26)19(3)31-37-29(4,5)6/h8-16,18-19,31H,17H2,1-7H3/t19-/m0/s1.
What are the key properties of 4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one?
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 558.74 g/mol, XLogP of 5.84, 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-[2-(4-fluorobenzoyl)-5-(propan-2-ylsulfonylmethyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139484912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).