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

C30H37FN2O4S2 — CID 139485058

IUPAC4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-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](NSC(C)(C)C)C(C)C)c1
InChIInChI=1S/C30H37FN2O4S2/c1-8-39(36,37)18-20-9-14-23(29(35)21-10-12-22(31)13-11-21)24(15-20)26-17-33(7)27(34)16-25(26)28(19(2)3)32-38-30(4,5)6/h9-17,19,28,32H,8,18H2,1-7H3/t28-/m0/s1
InChIKeyIXYYMJXZXSZBEZ-NDEPHWFRSA-N
MW572.77 g/mol
LogP6.09
Rot. Bonds10

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

4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139485058) has the molecular formula C30H37FN2O4S2 and a molecular weight of 572.77 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139485058
Molecular FormulaC30H37FN2O4S2
Molecular Weight572.77 g/mol
Exact Mass572.22
IUPAC Name4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-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](NSC(C)(C)C)C(C)C)c1
InChIInChI=1S/C30H37FN2O4S2/c1-8-39(36,37)18-20-9-14-23(29(35)21-10-12-22(31)13-11-21)24(15-20)26-17-33(7)27(34)16-25(26)28(19(2)3)32-38-30(4,5)6/h9-17,19,28,32H,8,18H2,1-7H3/t28-/m0/s1
InChIKeyIXYYMJXZXSZBEZ-NDEPHWFRSA-N
XLogP6.09
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 56.09
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)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139485058) is 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-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](NSC(C)(C)C)C(C)C)c1.
What is the InChIKey of 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is IXYYMJXZXSZBEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37FN2O4S2/c1-8-39(36,37)18-20-9-14-23(29(35)21-10-12-22(31)13-11-21)24(15-20)26-17-33(7)27(34)16-25(26)28(19(2)3)32-38-30(4,5)6/h9-17,19,28,32H,8,18H2,1-7H3/t28-/m0/s1.
What are the key properties of 4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(1S)-1-(tert-butylsulfanylamino)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 572.77 g/mol, XLogP of 6.09, 10 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)-2-methylpropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139485058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).