N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide

C28H33F2N3O5S2 — CID 134514308

IUPACN-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
SMILESCC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)c(F)cc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H33F2N3O5S2/c1-7-24(31-39(36)28(3,4)5)20-15-26(34)33(6)16-22(20)19-14-25(32-40(37,38)8-2)23(30)13-21(19)27(35)17-9-11-18(29)12-10-17/h9-16,24,31-32H,7-8H2,1-6H3/t24-,39-/m0/s1
InChIKeyXLAWUVAAJIRCLS-NSFIAJOSSA-N
MW593.72 g/mol
LogP4.83
Rot. Bonds10

About N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide

N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide (PubChem CID 134514308) has the molecular formula C28H33F2N3O5S2 and a molecular weight of 593.72 g/mol. Its IUPAC name is N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
PubChem CID134514308
Molecular FormulaC28H33F2N3O5S2
Molecular Weight593.72 g/mol
Exact Mass593.18
IUPAC NameN-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide
SMILESCC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)c(F)cc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C28H33F2N3O5S2/c1-7-24(31-39(36)28(3,4)5)20-15-26(34)33(6)16-22(20)19-14-25(32-40(37,38)8-2)23(30)13-21(19)27(35)17-9-11-18(29)12-10-17/h9-16,24,31-32H,7-8H2,1-6H3/t24-,39-/m0/s1
InChIKeyXLAWUVAAJIRCLS-NSFIAJOSSA-N
XLogP4.83
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide?
The IUPAC name of 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) is N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide is CC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)c(F)cc1C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide?
The InChIKey is XLAWUVAAJIRCLS-NSFIAJOSSA-N. The full InChI is InChI=1S/C28H33F2N3O5S2/c1-7-24(31-39(36)28(3,4)5)20-15-26(34)33(6)16-22(20)19-14-25(32-40(37,38)8-2)23(30)13-21(19)27(35)17-9-11-18(29)12-10-17/h9-16,24,31-32H,7-8H2,1-6H3/t24-,39-/m0/s1.
What are the key properties of N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide?
N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide has a molecular weight of 593.72 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-1-methyl-6-oxo-3-pyridinyl]-2-fluoro-4-(4-fluorobenzoyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 134514308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).