4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

C29H35FN2O5S2 — CID 139484736

IUPAC4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-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](CCO)NSC(C)(C)C)c1
InChIInChI=1S/C29H35FN2O5S2/c1-6-39(36,37)18-19-7-12-22(28(35)20-8-10-21(30)11-9-20)23(15-19)25-17-32(5)27(34)16-24(25)26(13-14-33)31-38-29(2,3)4/h7-12,15-17,26,31,33H,6,13-14,18H2,1-5H3/t26-/m0/s1
InChIKeyQJCRGYLMMINIAO-SANMLTNESA-N
MW574.74 g/mol
LogP4.82
Rot. Bonds11

About 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one

4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139484736) has the molecular formula C29H35FN2O5S2 and a molecular weight of 574.74 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139484736
Molecular FormulaC29H35FN2O5S2
Molecular Weight574.74 g/mol
Exact Mass574.20
IUPAC Name4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-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](CCO)NSC(C)(C)C)c1
InChIInChI=1S/C29H35FN2O5S2/c1-6-39(36,37)18-19-7-12-22(28(35)20-8-10-21(30)11-9-20)23(15-19)25-17-32(5)27(34)16-24(25)26(13-14-33)31-38-29(2,3)4/h7-12,15-17,26,31,33H,6,13-14,18H2,1-5H3/t26-/m0/s1
InChIKeyQJCRGYLMMINIAO-SANMLTNESA-N
XLogP4.82
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139484736) is 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-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](CCO)NSC(C)(C)C)c1.
What is the InChIKey of 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is QJCRGYLMMINIAO-SANMLTNESA-N. The full InChI is InChI=1S/C29H35FN2O5S2/c1-6-39(36,37)18-19-7-12-22(28(35)20-8-10-21(30)11-9-20)23(15-19)25-17-32(5)27(34)16-24(25)26(13-14-33)31-38-29(2,3)4/h7-12,15-17,26,31,33H,6,13-14,18H2,1-5H3/t26-/m0/s1.
What are the key properties of 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 574.74 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-(tert-butylsulfanylamino)-3-hydroxypropyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139484736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).