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

C29H35FN2O4S2 — CID 139484730

IUPAC4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCC[C@H](NSC(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)CC)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H35FN2O4S2/c1-7-26(31-37-29(3,4)5)24-16-27(33)32(6)17-25(24)23-15-19(18-38(35,36)8-2)9-14-22(23)28(34)20-10-12-21(30)13-11-20/h9-17,26,31H,7-8,18H2,1-6H3/t26-/m0/s1
InChIKeyDUSYTYQTWHNMQQ-SANMLTNESA-N
MW558.74 g/mol
LogP5.84
Rot. Bonds10

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

4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (PubChem CID 139484730) has the molecular formula C29H35FN2O4S2 and a molecular weight of 558.74 g/mol. Its IUPAC name is 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
PubChem CID139484730
Molecular FormulaC29H35FN2O4S2
Molecular Weight558.74 g/mol
Exact Mass558.20
IUPAC Name4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
SMILESCC[C@H](NSC(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)CC)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C29H35FN2O4S2/c1-7-26(31-37-29(3,4)5)24-16-27(33)32(6)17-25(24)23-15-19(18-38(35,36)8-2)9-14-22(23)28(34)20-10-12-21(30)13-11-20/h9-17,26,31H,7-8,18H2,1-6H3/t26-/m0/s1
InChIKeyDUSYTYQTWHNMQQ-SANMLTNESA-N
XLogP5.84
TPSA85.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
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)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one (CID 139484730) is 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is CC[C@H](NSC(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)CC)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
The InChIKey is DUSYTYQTWHNMQQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H35FN2O4S2/c1-7-26(31-37-29(3,4)5)24-16-27(33)32(6)17-25(24)23-15-19(18-38(35,36)8-2)9-14-22(23)28(34)20-10-12-21(30)13-11-20/h9-17,26,31H,7-8,18H2,1-6H3/t26-/m0/s1.
What are the key properties of 4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one?
4-[(1S)-1-(tert-butylsulfanylamino)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one has a molecular weight of 558.74 g/mol, XLogP of 5.84, 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)propyl]-5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 139484730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).