(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide

C22H26F3N3O3S — CID 137460839

IUPAC(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N(C)C)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C22H26F3N3O3S/c1-4-32(30,31)26-19-8-9-28(22(29)27(2)3)20(19)12-14-6-5-7-18(21(14)25)15-10-16(23)13-17(24)11-15/h5-7,10-11,13,19-20,26H,4,8-9,12H2,1-3H3/t19-,20-/m0/s1
InChIKeyWMUQWEIXOQFPHO-PMACEKPBSA-N
MW469.53 g/mol
LogP3.38
Rot. Bonds6

About (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 137460839) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID137460839
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC Name(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N(C)C)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F
InChIInChI=1S/C22H26F3N3O3S/c1-4-32(30,31)26-19-8-9-28(22(29)27(2)3)20(19)12-14-6-5-7-18(21(14)25)15-10-16(23)13-17(24)11-15/h5-7,10-11,13,19-20,26H,4,8-9,12H2,1-3H3/t19-,20-/m0/s1
InChIKeyWMUQWEIXOQFPHO-PMACEKPBSA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 52943091
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CID 71784669
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)propane-2-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide (CID 137460839) is (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide is CCS(=O)(=O)N[C@H]1CCN(C(=O)N(C)C)[C@H]1Cc1cccc(-c2cc(F)cc(F)c2)c1F.
What is the InChIKey of (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is WMUQWEIXOQFPHO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-4-32(30,31)26-19-8-9-28(22(29)27(2)3)20(19)12-14-6-5-7-18(21(14)25)15-10-16(23)13-17(24)11-15/h5-7,10-11,13,19-20,26H,4,8-9,12H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 469.53 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 137460839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).