N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide

C25H28F2N2O4S — CID 154617111

IUPACN-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCc1cccc(-c2cccc(C[C@H]3[C@@H](NS(=O)(=O)C4CC4)[C@@H](F)CN3C(=O)C3CCO3)c2F)c1
InChIInChI=1S/C25H28F2N2O4S/c1-15-4-2-5-16(12-15)19-7-3-6-17(23(19)27)13-21-24(28-34(31,32)18-8-9-18)20(26)14-29(21)25(30)22-10-11-33-22/h2-7,12,18,20-22,24,28H,8-11,13-14H2,1H3/t20-,21-,22?,24-/m0/s1
InChIKeyOXZFVVXRUDTURP-OIWOBZCKSA-N
MW490.57 g/mol
LogP3.13
Rot. Bonds7

About N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide

N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 154617111) has the molecular formula C25H28F2N2O4S and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID154617111
Molecular FormulaC25H28F2N2O4S
Molecular Weight490.57 g/mol
Exact Mass490.17
IUPAC NameN-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESCc1cccc(-c2cccc(C[C@H]3[C@@H](NS(=O)(=O)C4CC4)[C@@H](F)CN3C(=O)C3CCO3)c2F)c1
InChIInChI=1S/C25H28F2N2O4S/c1-15-4-2-5-16(12-15)19-7-3-6-17(23(19)27)13-21-24(28-34(31,32)18-8-9-18)20(26)14-29(21)25(30)22-10-11-33-22/h2-7,12,18,20-22,24,28H,8-11,13-14H2,1H3/t20-,21-,22?,24-/m0/s1
InChIKeyOXZFVVXRUDTURP-OIWOBZCKSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 154616967
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,4S)-1-(cyclopropanecarbonyl)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoropyrrolidin-3-yl]cyclopropanesulfonamide
CID 154617167
N-[[(2S,3R,4R)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]methyl]cyclopropanesulfinamide
CID 155044765
N-[(2S,3R,4S)-2-[[3-(3-chloro-2-fluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617576
N-[(2S,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfinamide
CID 155044759
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
N-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 154617503
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617102
N-[(6S,7S)-6-[(2-fluoro-3-phenylphenyl)methyl]-5-[(2S)-oxetane-2-carbonyl]-5-azaspiro[2.4]heptan-7-yl]methanesulfonamide
CID 162749652
cyclopropyl-[4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-3-(propylsulfanylamino)pyrrolidin-1-yl]methanone
CID 154665487
[1-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365968

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide (CID 154617111) is N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide is Cc1cccc(-c2cccc(C[C@H]3[C@@H](NS(=O)(=O)C4CC4)[C@@H](F)CN3C(=O)C3CCO3)c2F)c1.
What is the InChIKey of N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is OXZFVVXRUDTURP-OIWOBZCKSA-N. The full InChI is InChI=1S/C25H28F2N2O4S/c1-15-4-2-5-16(12-15)19-7-3-6-17(23(19)27)13-21-24(28-34(31,32)18-8-9-18)20(26)14-29(21)25(30)22-10-11-33-22/h2-7,12,18,20-22,24,28H,8-11,13-14H2,1H3/t20-,21-,22?,24-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 490.57 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-4-fluoro-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 154617111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).