N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide

C23H26F2N2O4S — CID 154617542

IUPACN-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(C(=O)C2CCO2)CC1(F)F
InChIInChI=1S/C23H26F2N2O4S/c1-2-32(29,30)26-21-19(27(15-23(21,24)25)22(28)20-11-12-31-20)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19-21,26H,2,11-12,14-15H2,1H3/t19-,20?,21+/m0/s1
InChIKeyKILUEWPZIMWZGQ-SIGULFFNSA-N
MW464.53 g/mol
LogP2.84
Rot. Bonds7

About N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617542) has the molecular formula C23H26F2N2O4S and a molecular weight of 464.53 g/mol. Its IUPAC name is N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617542
Molecular FormulaC23H26F2N2O4S
Molecular Weight464.53 g/mol
Exact Mass464.16
IUPAC NameN-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(C(=O)C2CCO2)CC1(F)F
InChIInChI=1S/C23H26F2N2O4S/c1-2-32(29,30)26-21-19(27(15-23(21,24)25)22(28)20-11-12-31-20)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19-21,26H,2,11-12,14-15H2,1H3/t19-,20?,21+/m0/s1
InChIKeyKILUEWPZIMWZGQ-SIGULFFNSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125
N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617475
CID 154665390
CID 154665390
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-[(6S,7S)-6-[[3-(3-fluorophenyl)phenyl]methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 169036560
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-[(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,3S)-2-[[3-(2,3-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-1-[(2S)-oxetane-2-carbonyl]pyrrolidin-3-yl]methanesulfonamide
CID 154617133
1-fluoro-N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2R)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749678
CID 154665197
CID 154665197
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-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749652

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 154617542) is N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(-c3ccccc3)c2)N(C(=O)C2CCO2)CC1(F)F.
What is the InChIKey of N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is KILUEWPZIMWZGQ-SIGULFFNSA-N. The full InChI is InChI=1S/C23H26F2N2O4S/c1-2-32(29,30)26-21-19(27(15-23(21,24)25)22(28)20-11-12-31-20)14-16-7-6-10-18(13-16)17-8-4-3-5-9-17/h3-10,13,19-21,26H,2,11-12,14-15H2,1H3/t19-,20?,21+/m0/s1.
What are the key properties of N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 464.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).