(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide

C22H28FN3O3S — CID 137460667

IUPAC(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N(C)C)[C@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C22H28FN3O3S/c1-4-30(28,29)24-19-13-14-26(22(27)25(2)3)20(19)15-17-11-8-12-18(21(17)23)16-9-6-5-7-10-16/h5-12,19-20,24H,4,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyBQXKARUOEPGTED-PMACEKPBSA-N
MW433.55 g/mol
LogP3.10
Rot. Bonds6

About (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide

(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 137460667) has the molecular formula C22H28FN3O3S and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID137460667
Molecular FormulaC22H28FN3O3S
Molecular Weight433.55 g/mol
Exact Mass433.18
IUPAC Name(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)N[C@H]1CCN(C(=O)N(C)C)[C@H]1Cc1cccc(-c2ccccc2)c1F
InChIInChI=1S/C22H28FN3O3S/c1-4-30(28,29)24-19-13-14-26(22(27)25(2)3)20(19)15-17-11-8-12-18(21(17)23)16-9-6-5-7-10-16/h5-12,19-20,24H,4,13-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyBQXKARUOEPGTED-PMACEKPBSA-N
XLogP3.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
CID 10203845
N-((3R,4R)-4-(2''-fluorobiphenyl-4-yl)-1-methylpyrrolidin-3-yl)propane-2-sulfonamide
CID 11610515
N-((3R,4R)-1-methyl-4-(3''-(trifluoromethyl)biphenyl-4-yl)pyrrolidin-3-yl)propane-2-sulfonamide
CID 11647576
[(3R,4S)-3-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylamino]-4-phenylpyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52946937
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)methanesulfonamide
CID 71784664
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)ethanesulfonamide
CID 71784665
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)butane-1-sulfonamide
CID 71784668
N-[3-(3-Fluorophenyl)-2-(2-oxoimidazolidin-1-YL)propyl]cyclopropanesulfonamide
CID 71784669
N-(3-(3-fluorophenyl)-2-(2-oxoimidazolidin-1-yl)propyl)propane-2-sulfonamide
CID 71784670
N-(3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl)butane-1-sulfonamide
CID 71784612
N-[3-(3-Fluorophenyl)-2-(2-oxoimidazolidin-1-YL)propyl]propane-1-sulfonamide
CID 71784666
N-[(2S)-3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl]propane-2-sulfonamide
CID 97039416

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide (CID 137460667) is (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide is CCS(=O)(=O)N[C@H]1CCN(C(=O)N(C)C)[C@H]1Cc1cccc(-c2ccccc2)c1F.
What is the InChIKey of (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is BQXKARUOEPGTED-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28FN3O3S/c1-4-30(28,29)24-19-13-14-26(22(27)25(2)3)20(19)15-17-11-8-12-18(21(17)23)16-9-6-5-7-10-16/h5-12,19-20,24H,4,13-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 433.55 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 137460667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).