(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide

C27H28F4N2O5S2 — CID 139493438

IUPAC(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)C(F)(F)F)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28F4N2O5S2/c1-16(32-39(36)26(2,3)4)21-13-24(34)33(5)14-23(21)22-12-17(15-40(37,38)27(29,30)31)6-11-20(22)25(35)18-7-9-19(28)10-8-18/h6-14,16,32H,15H2,1-5H3/t16-,39-/m0/s1
InChIKeyQIORBKKKHMBWAG-GPQNMMOKSA-N
MW600.66 g/mol
LogP4.97
Rot. Bonds8

About (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 139493438) has the molecular formula C27H28F4N2O5S2 and a molecular weight of 600.66 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID139493438
Molecular FormulaC27H28F4N2O5S2
Molecular Weight600.66 g/mol
Exact Mass600.14
IUPAC Name(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)C(F)(F)F)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28F4N2O5S2/c1-16(32-39(36)26(2,3)4)21-13-24(34)33(5)14-23(21)22-12-17(15-40(37,38)27(29,30)31)6-11-20(22)25(35)18-7-9-19(28)10-8-18/h6-14,16,32H,15H2,1-5H3/t16-,39-/m0/s1
InChIKeyQIORBKKKHMBWAG-GPQNMMOKSA-N
XLogP4.97
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-methylphenyl]-2-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-dicarboxamide
CID 87392755
5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
CID 129114145
4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236395
4-[(E)-4,4-difluoro-3-(3,4,5-trifluorophenyl)pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236397
4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236504
4-[(E)-4,4-difluoro-3-[3-fluoro-4-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236505
4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236618
4-[(E)-4,4-difluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]pent-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130236620
4-[(Z)-1,4,4,4-tetrafluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237420
4-[(Z)-1,4,4,4-tetrafluoro-3-[4-fluoro-3-(trifluoromethyl)phenyl]but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237422
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[(2R)-1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237429
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trifluorophenyl)but-1-enyl]-N-[1-(2,2,2-trifluoroethylsulfonyl)propan-2-yl]-2-(trifluoromethyl)benzamide
CID 130237432

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (CID 139493438) is (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is C[C@H](N[S@@](=O)C(C)(C)C)c1cc(=O)n(C)cc1-c1cc(CS(=O)(=O)C(F)(F)F)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QIORBKKKHMBWAG-GPQNMMOKSA-N. The full InChI is InChI=1S/C27H28F4N2O5S2/c1-16(32-39(36)26(2,3)4)21-13-24(34)33(5)14-23(21)22-12-17(15-40(37,38)27(29,30)31)6-11-20(22)25(35)18-7-9-19(28)10-8-18/h6-14,16,32H,15H2,1-5H3/t16-,39-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 600.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(trifluoromethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139493438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).