N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide

C24H26F4N2O4S — CID 154617125

IUPACN-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2)N(C(=O)[C@H]2CCCO2)CC1(F)F
InChIInChI=1S/C24H26F4N2O4S/c1-2-35(32,33)29-22-20(30(14-24(22,27)28)23(31)21-7-4-8-34-21)10-15-5-3-6-16(9-15)17-11-18(25)13-19(26)12-17/h3,5-6,9,11-13,20-22,29H,2,4,7-8,10,14H2,1H3/t20-,21+,22+/m0/s1
InChIKeyVUGBFLKYVDOFFQ-BHDDXSALSA-N
MW514.54 g/mol
LogP3.51
Rot. Bonds7

About N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617125) has the molecular formula C24H26F4N2O4S and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617125
Molecular FormulaC24H26F4N2O4S
Molecular Weight514.54 g/mol
Exact Mass514.15
IUPAC NameN-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2)N(C(=O)[C@H]2CCCO2)CC1(F)F
InChIInChI=1S/C24H26F4N2O4S/c1-2-35(32,33)29-22-20(30(14-24(22,27)28)23(31)21-7-4-8-34-21)10-15-5-3-6-16(9-15)17-11-18(25)13-19(26)12-17/h3,5-6,9,11-13,20-22,29H,2,4,7-8,10,14H2,1H3/t20-,21+,22+/m0/s1
InChIKeyVUGBFLKYVDOFFQ-BHDDXSALSA-N
XLogP3.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617475
N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617542
CID 154665390
CID 154665390
N-[(6S,7S)-6-[[3-(3-fluorophenyl)phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036560
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]ethanesulfonamide
CID 162749641
N-[(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617190
N-[(6S,7S)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-[(2R)-oxolane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]-1-fluoromethanesulfonamide
CID 169036653
N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617517
N-[(2S,3R,4S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617515
N-[(2S,3R)-2-[(1-chloro-6-fluoro-5-phenylcyclohexa-2,4-dien-1-yl)methyl]-4,4-difluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 155025721
N-[6-[[3-(3,5-difluorophenyl)phenyl]methyl]-5-(2-fluoro-2-methylpropanoyl)-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036813
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide (CID 154617125) is N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3cc(F)cc(F)c3)c2)N(C(=O)[C@H]2CCCO2)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is VUGBFLKYVDOFFQ-BHDDXSALSA-N. The full InChI is InChI=1S/C24H26F4N2O4S/c1-2-35(32,33)29-22-20(30(14-24(22,27)28)23(31)21-7-4-8-34-21)10-15-5-3-6-16(9-15)17-11-18(25)13-19(26)12-17/h3,5-6,9,11-13,20-22,29H,2,4,7-8,10,14H2,1H3/t20-,21+,22+/m0/s1.
What are the key properties of N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 514.54 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).