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N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide

C24H24F4N2O4S — CID 154616967

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESO=C(C1CCO1)N1C[C@H](F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C24H24F4N2O4S/c25-14-4-7-18(26)17(11-14)16-3-1-2-13(22(16)28)10-20-23(29-35(32,33)15-5-6-15)19(27)12-30(20)24(31)21-8-9-34-21/h1-4,7,11,15,19-21,23,29H,5-6,8-10,12H2/t19-,20-,21?,23-/m0/s1
InChIKeyQDJKOHQDBGYQSA-ZBUNJEDYSA-N
MW512.53 g/mol
LogP3.10
Rot. Bonds7

About N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide

N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide (PubChem CID 154616967) has the molecular formula C24H24F4N2O4S and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
PubChem CID154616967
Molecular FormulaC24H24F4N2O4S
Molecular Weight512.53 g/mol
Exact Mass512.14
IUPAC NameN-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
SMILESO=C(C1CCO1)N1C[C@H](F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cc(F)ccc2F)c1F
InChIInChI=1S/C24H24F4N2O4S/c25-14-4-7-18(26)17(11-14)16-3-1-2-13(22(16)28)10-20-23(29-35(32,33)15-5-6-15)19(27)12-30(20)24(31)21-8-9-34-21/h1-4,7,11,15,19-21,23,29H,5-6,8-10,12H2/t19-,20-,21?,23-/m0/s1
InChIKeyQDJKOHQDBGYQSA-ZBUNJEDYSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide (CID 154616967) is N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide is O=C(C1CCO1)N1C[C@H](F)[C@H](NS(=O)(=O)C2CC2)[C@@H]1Cc1cccc(-c2cc(F)ccc2F)c1F.
What is the InChIKey of N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
The InChIKey is QDJKOHQDBGYQSA-ZBUNJEDYSA-N. The full InChI is InChI=1S/C24H24F4N2O4S/c25-14-4-7-18(26)17(11-14)16-3-1-2-13(22(16)28)10-20-23(29-35(32,33)15-5-6-15)19(27)12-30(20)24(31)21-8-9-34-21/h1-4,7,11,15,19-21,23,29H,5-6,8-10,12H2/t19-,20-,21?,23-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide?
N-[(2S,3R,4S)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide has a molecular weight of 512.53 g/mol, XLogP of 3.10, 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)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide is sourced from PubChem (CID 154616967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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