N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide

C28H26F4N2O4S — CID 157418126

IUPACN-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
SMILESCC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cc1
InChIInChI=1S/C28H26F4N2O4S/c1-28(31,32)19-9-7-17(8-10-19)15-20(35)16-18-13-14-34(27(18)36)24-12-11-22(25(29)26(24)30)21-5-3-4-6-23(21)33-39(2,37)38/h3-12,18,33H,13-16H2,1-2H3/t18-/m0/s1
InChIKeyJVCWVLGYEXHGGP-SFHVURJKSA-N
MW562.59 g/mol
LogP5.67
Rot. Bonds9

About N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide

N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide (PubChem CID 157418126) has the molecular formula C28H26F4N2O4S and a molecular weight of 562.59 g/mol. Its IUPAC name is N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
PubChem CID157418126
Molecular FormulaC28H26F4N2O4S
Molecular Weight562.59 g/mol
Exact Mass562.15
IUPAC NameN-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide
SMILESCC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cc1
InChIInChI=1S/C28H26F4N2O4S/c1-28(31,32)19-9-7-17(8-10-19)15-20(35)16-18-13-14-34(27(18)36)24-12-11-22(25(29)26(24)30)21-5-3-4-6-23(21)33-39(2,37)38/h3-12,18,33H,13-16H2,1-2H3/t18-/m0/s1
InChIKeyJVCWVLGYEXHGGP-SFHVURJKSA-N
XLogP5.67
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2,3-difluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopyrrolidin-1-yl]phenyl]phenyl]methanesulfonamide
CID 159416859
1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139455080
1-(4-chloro-2,6-difluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopyrrolidin-3-yl]urea
CID 139454856
1-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonylmethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 148871964
N-[2-[3-ethyl-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
CID 159575047
[5-[[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]carbamoylamino]pyrazin-2-yl]chloranium
CID 142493694
N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide
CID 160803006
N-[(3R)-1-[2,3-difluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopyrrolidin-3-yl]acetamide
CID 139474435
1-[(3R)-1-[2,3-difluoro-4-[2-(hydroxymethyl)phenyl]phenyl]-2-oxopyrrolidin-3-yl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]urea
CID 139454947
(3R)-3-amino-1-[4-(2-dimethylphosphorylphenyl)-2,3-difluorophenyl]pyrrolidin-2-one
CID 139450980
N-[1-(4-tert-butylphenyl)piperidin-4-yl]-2-[2-(methanesulfonamido)phenyl]acetamide
CID 86935166
(3S)-1-[4-(2-aminophenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;carbonyl difluoride;(3S)-1-[3-chloro-4-(2-methylsulfonylphenyl)phenyl]-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]piperidin-2-one;N-[2-[3-(difluoromethoxy)-4-[(3S)-3-[3-(4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide;2-[3-ethyl-4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]benzamide;N-[2-[2-fluoro-4-[(3S)-3-[3-(3-fluoro-5-methyl-2-pyridinyl)-2-oxopropyl]-2-oxopiperidin-1-yl]-5-methylphenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-(2-fluoro-4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]phenyl]phenyl]methanesulfonamide;N-[2-[5-fluoro-4-[(3S)-3-[3-(4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]-2-(trifluoromethyl)phenyl]phenyl]methanesulfonamide;N-[2-[4-[(3S)-3-[3-(4-methylphenyl)-2-oxopropyl]-2-oxopiperidin-1-yl]-3-(trifluoromethyl)phenyl]phenyl]methanesulfonamide
CID 160803003

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide (CID 157418126) is N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide is CC(F)(F)c1ccc(CC(=O)C[C@@H]2CCN(c3ccc(-c4ccccc4NS(C)(=O)=O)c(F)c3F)C2=O)cc1.
What is the InChIKey of N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?
The InChIKey is JVCWVLGYEXHGGP-SFHVURJKSA-N. The full InChI is InChI=1S/C28H26F4N2O4S/c1-28(31,32)19-9-7-17(8-10-19)15-20(35)16-18-13-14-34(27(18)36)24-12-11-22(25(29)26(24)30)21-5-3-4-6-23(21)33-39(2,37)38/h3-12,18,33H,13-16H2,1-2H3/t18-/m0/s1.
What are the key properties of N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide?
N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide has a molecular weight of 562.59 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(3S)-3-[3-[4-(1,1-difluoroethyl)phenyl]-2-oxopropyl]-2-oxopyrrolidin-1-yl]-2,3-difluorophenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157418126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).