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

C28H33FN2O5S2 — CID 139486980

IUPAC(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)N[S@@](=O)C(C)(C)C)c1
InChIInChI=1S/C28H33FN2O5S2/c1-7-38(35,36)17-19-8-13-22(27(33)20-9-11-21(29)12-10-20)24(14-19)25-16-31(6)26(32)15-23(25)18(2)30-37(34)28(3,4)5/h8-16,18,30H,7,17H2,1-6H3/t18-,37-/m0/s1
InChIKeyFYNAGOWZEJDPJO-WWWOGFAISA-N
MW560.71 g/mol
LogP4.47
Rot. Bonds9

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

(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 139486980) has the molecular formula C28H33FN2O5S2 and a molecular weight of 560.71 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID139486980
Molecular FormulaC28H33FN2O5S2
Molecular Weight560.71 g/mol
Exact Mass560.18
IUPAC Name(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)N[S@@](=O)C(C)(C)C)c1
InChIInChI=1S/C28H33FN2O5S2/c1-7-38(35,36)17-19-8-13-22(27(33)20-9-11-21(29)12-10-20)24(14-19)25-16-31(6)26(32)15-23(25)18(2)30-37(34)28(3,4)5/h8-16,18,30H,7,17H2,1-6H3/t18-,37-/m0/s1
InChIKeyFYNAGOWZEJDPJO-WWWOGFAISA-N
XLogP4.47
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.71
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-fluoro-4-methyl-5-[4-(2-methylsulfonylethylcarbamoyl)phenyl]benzamide
CID 11258615
N-cyclopropyl-3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methylbenzamide
CID 59285283
3-[2-(cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-N-propylbenzamide
CID 67135397
3-[2-(Cyclopropylmethyl)-1-oxo-4-piperidin-4-ylsulfonylisoquinolin-6-yl]-5-fluoro-4-methyl-2-propylbenzamide
CID 87283032
5-[2,6-difluoro-4-[1-(2-methylsulfonylethylamino)ethyl]benzoyl]-2H-isoquinolin-1-one
CID 129114145
4-[[2-(4-fluorophenyl)-4-methyl-5-oxothian-3-yl]methyl]-3-methyl-N-methylsulfonylbenzamide
CID 130428060
Tert-butyl 3-[5-[2-(4-fluorobenzoyl)-5-(methylsulfanylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]-3-(sulfanylamino)propanoate
CID 134514057
5-[5-(Ethylsulfanylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514099
5-[2-(4-Fluorobenzoyl)-5-(propan-2-ylsulfinylmethyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514102
(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
CID 134514343
5-[5-(Ethylsulfanylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-4-[1-(sulfanylamino)ethyl]pyridin-2-one
CID 134514345
tert-butyl N-[[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514383

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (CID 139486980) is (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is CCS(=O)(=O)Cc1ccc(C(=O)c2ccc(F)cc2)c(-c2cn(C)c(=O)cc2[C@H](C)N[S@@](=O)C(C)(C)C)c1.
What is the InChIKey of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is FYNAGOWZEJDPJO-WWWOGFAISA-N. The full InChI is InChI=1S/C28H33FN2O5S2/c1-7-38(35,36)17-19-8-13-22(27(33)20-9-11-21(29)12-10-20)24(14-19)25-16-31(6)26(32)15-23(25)18(2)30-37(34)28(3,4)5/h8-16,18,30H,7,17H2,1-6H3/t18-,37-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 560.71 g/mol, XLogP of 4.47, 9 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-[5-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 139486980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).