N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide

C28H30F7N3O5S2 — CID 146212037

IUPACN-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C28H30F7N3O5S2/c1-2-44(40,41)36-17-22-16-27(31,32)18-38(22)45(42,43)23-9-5-20(6-10-23)24(25(39)37-13-11-26(29,30)12-14-37)15-19-3-7-21(8-4-19)28(33,34)35/h2-10,22,24,36H,1,11-18H2/t22-,24?/m1/s1
InChIKeyRKCDIUBHZVFFJJ-LETIRJCYSA-N
MW685.68 g/mol
LogP4.75
Rot. Bonds10

About N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide

N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide (PubChem CID 146212037) has the molecular formula C28H30F7N3O5S2 and a molecular weight of 685.68 g/mol. Its IUPAC name is N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
PubChem CID146212037
Molecular FormulaC28H30F7N3O5S2
Molecular Weight685.68 g/mol
Exact Mass685.15
IUPAC NameN-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide
SMILESC=CS(=O)(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C28H30F7N3O5S2/c1-2-44(40,41)36-17-22-16-27(31,32)18-38(22)45(42,43)23-9-5-20(6-10-23)24(25(39)37-13-11-26(29,30)12-14-37)15-19-3-7-21(8-4-19)28(33,34)35/h2-10,22,24,36H,1,11-18H2/t22-,24?/m1/s1
InChIKeyRKCDIUBHZVFFJJ-LETIRJCYSA-N
XLogP4.75
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.68
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-2-sulfonamide
CID 146210515
N-[[(2R)-1-[4-[3-[4-(1,1-difluoroethyl)phenyl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146212011
N-[[(2R)-1-[4-[1-(4-cyanopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211934
N-[[(2R)-1-[4-[1-morpholin-4-yl-1-oxo-3-(3,4,5-trifluorophenyl)propan-2-yl]phenyl]sulfonylpyrrolidin-2-yl]methyl]ethenesulfonamide
CID 146211098
2-[4-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 146211410
2-[4-[(2S)-2-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210697
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
(E)-N-[[(2R)-1-[4-(1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl)phenyl]sulfonylpyrrolidin-2-yl]methyl]prop-1-ene-1-sulfonamide
CID 146210663
2-[4-[3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(3-fluoropiperidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146210769
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694
5-[(2R)-2-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonyl-N,N-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carboxamide
CID 146198676
2-[4-[(3S)-3-[(ethenylsulfonylamino)methyl]pyrrolidine-1-carbonyl]phenyl]-3-(5-oxopyrrolidin-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 146211890

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide (CID 146212037) is N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide is C=CS(=O)(=O)NC[C@H]1CC(F)(F)CN1S(=O)(=O)c1ccc(C(Cc2ccc(C(F)(F)F)cc2)C(=O)N2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide?
The InChIKey is RKCDIUBHZVFFJJ-LETIRJCYSA-N. The full InChI is InChI=1S/C28H30F7N3O5S2/c1-2-44(40,41)36-17-22-16-27(31,32)18-38(22)45(42,43)23-9-5-20(6-10-23)24(25(39)37-13-11-26(29,30)12-14-37)15-19-3-7-21(8-4-19)28(33,34)35/h2-10,22,24,36H,1,11-18H2/t22-,24?/m1/s1.
What are the key properties of N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide?
N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide has a molecular weight of 685.68 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-[4-[1-(4,4-difluoropiperidin-1-yl)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]phenyl]sulfonyl-4,4-difluoropyrrolidin-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).