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

C28H32F2N2O5S2 — CID 134514343

IUPAC(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2[C@H](C)N[S@@](=O)C(C)(C)C)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H32F2N2O5S2/c1-7-39(36,37)16-19-12-22(23(13-25(19)30)27(34)18-8-10-20(29)11-9-18)24-15-32(6)26(33)14-21(24)17(2)31-38(35)28(3,4)5/h8-15,17,31H,7,16H2,1-6H3/t17-,38-/m0/s1
InChIKeyYILADOVTIRTXRR-BYZULKCTSA-N
MW578.70 g/mol
LogP4.61
Rot. Bonds9

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

(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 134514343) has the molecular formula C28H32F2N2O5S2 and a molecular weight of 578.70 g/mol. Its IUPAC name is (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-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)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID134514343
Molecular FormulaC28H32F2N2O5S2
Molecular Weight578.70 g/mol
Exact Mass578.17
IUPAC Name(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2[C@H](C)N[S@@](=O)C(C)(C)C)c(C(=O)c2ccc(F)cc2)cc1F
InChIInChI=1S/C28H32F2N2O5S2/c1-7-39(36,37)16-19-12-22(23(13-25(19)30)27(34)18-8-10-20(29)11-9-18)24-15-32(6)26(33)14-21(24)17(2)31-38(35)28(3,4)5/h8-15,17,31H,7,16H2,1-6H3/t17-,38-/m0/s1
InChIKeyYILADOVTIRTXRR-BYZULKCTSA-N
XLogP4.61
TPSA102.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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
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
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
tert-butyl N-[[5-[4-(ethylsulfonylmethyl)-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514504
tert-butyl N-[[5-[2-(4-ethyl-2-fluorobenzoyl)-5-(ethylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514511
tert-butyl N-[[5-[2-(4-fluorobenzoyl)-5-(methylsulfonylmethyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]methyl]carbamate
CID 134514639

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-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)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide (CID 134514343) is (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-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)-4-fluoro-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)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is CCS(=O)(=O)Cc1cc(-c2cn(C)c(=O)cc2[C@H](C)N[S@@](=O)C(C)(C)C)c(C(=O)c2ccc(F)cc2)cc1F.
What is the InChIKey of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YILADOVTIRTXRR-BYZULKCTSA-N. The full InChI is InChI=1S/C28H32F2N2O5S2/c1-7-39(36,37)16-19-12-22(23(13-25(19)30)27(34)18-8-10-20(29)11-9-18)24-15-32(6)26(33)14-21(24)17(2)31-38(35)28(3,4)5/h8-15,17,31H,7,16H2,1-6H3/t17-,38-/m0/s1.
What are the key properties of (S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1S)-1-[5-[5-(ethylsulfonylmethyl)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 578.70 g/mol, XLogP of 4.61, 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)-4-fluoro-2-(4-fluorobenzoyl)phenyl]-1-methyl-2-oxo-4-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 134514343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).