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

C27H31FN2O5S2 — CID 139493585

IUPAC(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)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(C)(=O)=O)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O5S2/c1-17(29-36(33)27(2,3)4)22-14-25(31)30(5)15-24(22)23-13-18(16-37(6,34)35)7-12-21(23)26(32)19-8-10-20(28)11-9-19/h7-15,17,29H,16H2,1-6H3/t17-,36-/m0/s1
InChIKeyUMUZATPTEDTIRO-MIUUPCANSA-N
MW546.69 g/mol
LogP4.08
Rot. Bonds8

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

(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 139493585) has the molecular formula C27H31FN2O5S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)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-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID139493585
Molecular FormulaC27H31FN2O5S2
Molecular Weight546.69 g/mol
Exact Mass546.17
IUPAC Name(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)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(C)(=O)=O)ccc1C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H31FN2O5S2/c1-17(29-36(33)27(2,3)4)22-14-25(31)30(5)15-24(22)23-13-18(16-37(6,34)35)7-12-21(23)26(32)19-8-10-20(28)11-9-19/h7-15,17,29H,16H2,1-6H3/t17-,36-/m0/s1
InChIKeyUMUZATPTEDTIRO-MIUUPCANSA-N
XLogP4.08
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-1-methyl-6-oxo-3-pyridinyl]-4-(4-fluorobenzoyl)phenyl]ethylsulfonylmethyl N-tert-butylcarbamate
CID 139484905
CID 142346676
CID 142346676
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
4-[(S)-(tert-butylsulfinylamino)-cyclopropylmethyl]-5-[4-chloro-2-(4-fluorobenzoyl)-5-[1-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139487030
N-[(1S)-1-[5-[2-(2-chlorophenyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 146240519
1-[[(1S)-1-[5-[2-(4-chlorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]amino]pyrrolidine-2,5-dione
CID 134514491
[3-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylbutan-2-yl]carbamic acid
CID 139485022
4-[(1S)-1-(tert-butylsulfanylamino)ethyl]-5-[4-chloro-5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methylpyridin-2-one
CID 139485039
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]propyl]-5-[4-fluoro-2-(4-fluorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 150620557
[1-[2-[4-(4-fluorobenzoyl)-3-(4-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]ethylsulfonyl]-2-methylpropan-2-yl]-methylcarbamic acid
CID 139485023
4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 151795641
4-[(1S)-1-(tert-butylsulfinylamino)ethyl]-5-[4-chloro-2-(4-chlorobenzoyl)-5-[2-(sulfinatoamino)ethyl]phenyl]-1-methyl-2-oxopyridine
CID 139484709

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)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-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (CID 139493585) is (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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-(methylsulfonylmethyl)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(C)(=O)=O)ccc1C(=O)c1ccc(F)cc1.
What is the InChIKey of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UMUZATPTEDTIRO-MIUUPCANSA-N. The full InChI is InChI=1S/C27H31FN2O5S2/c1-17(29-36(33)27(2,3)4)22-14-25(31)30(5)15-24(22)23-13-18(16-37(6,34)35)7-12-21(23)26(32)19-8-10-20(28)11-9-19/h7-15,17,29H,16H2,1-6H3/t17-,36-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 546.69 g/mol, XLogP of 4.08, 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-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139493585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).