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

C16H23BrFN3O3S — CID 137460952

IUPAC(2S,3S)-2-[(3-bromo-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(Br)c1F
InChIInChI=1S/C16H23BrFN3O3S/c1-4-25(23,24)19-13-8-9-21(16(22)20(2)3)14(13)10-11-6-5-7-12(17)15(11)18/h5-7,13-14,19H,4,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyUWLMGZDUCNZNCI-KBPBESRZSA-N
MW436.35 g/mol
LogP2.19
Rot. Bonds5

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

(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide (PubChem CID 137460952) has the molecular formula C16H23BrFN3O3S and a molecular weight of 436.35 g/mol. Its IUPAC name is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
PubChem CID137460952
Molecular FormulaC16H23BrFN3O3S
Molecular Weight436.35 g/mol
Exact Mass435.06
IUPAC Name(2S,3S)-2-[(3-bromo-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(Br)c1F
InChIInChI=1S/C16H23BrFN3O3S/c1-4-25(23,24)19-13-8-9-21(16(22)20(2)3)14(13)10-11-6-5-7-12(17)15(11)18/h5-7,13-14,19H,4,8-10H2,1-3H3/t13-,14-/m0/s1
InChIKeyUWLMGZDUCNZNCI-KBPBESRZSA-N
XLogP2.19
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-oxoimidazolidin-1-YL)propyl]propane-1-sulfonamide
CID 71784666
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460663
N-[1-[3-(3-bromo-2-fluorophenyl)-2,2-dimethylpropanoyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460664
(2S,3S)-3-(ethylsulfonylamino)-2-[(2-fluoro-3-phenylphenyl)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460667
(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide
CID 137460839
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460870
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(difluoromethylsulfonylamino)pyrrolidine-1-carboxylic acid
CID 137460940

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide (CID 137460952) is (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S)-2-[(3-bromo-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(Br)c1F.
What is the InChIKey of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
The InChIKey is UWLMGZDUCNZNCI-KBPBESRZSA-N. The full InChI is InChI=1S/C16H23BrFN3O3S/c1-4-25(23,24)19-13-8-9-21(16(22)20(2)3)14(13)10-11-6-5-7-12(17)15(11)18/h5-7,13-14,19H,4,8-10H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide?
(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide has a molecular weight of 436.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-N,N-dimethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 137460952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).