[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide

C18H21ClF2N2O3S — CID 176846349

IUPAC[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1[C@H](F)CN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C18H21ClF2N2O3S/c19-13-3-1-2-11(16(13)21)4-15-12(9-27(22,25)26)14(20)8-23(15)17(24)18-5-10(6-18)7-18/h1-3,10,12,14-15H,4-9H2,(H2,22,25,26)/t10?,12-,14+,15-,18?/m0/s1
InChIKeyZLNHRACZCLKJSK-ISMMPSSMSA-N
MW418.89 g/mol
LogP2.28
Rot. Bonds5

About [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide

[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide (PubChem CID 176846349) has the molecular formula C18H21ClF2N2O3S and a molecular weight of 418.89 g/mol. Its IUPAC name is [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide
PubChem CID176846349
Molecular FormulaC18H21ClF2N2O3S
Molecular Weight418.89 g/mol
Exact Mass418.09
IUPAC Name[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)C[C@H]1[C@H](F)CN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(Cl)c1F
InChIInChI=1S/C18H21ClF2N2O3S/c19-13-3-1-2-11(16(13)21)4-15-12(9-27(22,25)26)14(20)8-23(15)17(24)18-5-10(6-18)7-18/h1-3,10,12,14-15H,4-9H2,(H2,22,25,26)/t10?,12-,14+,15-,18?/m0/s1
InChIKeyZLNHRACZCLKJSK-ISMMPSSMSA-N
XLogP2.28
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide with MolForge

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Related Compounds

(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
CID 155026256
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-1-(oxetane-2-carbonyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617424
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
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
(2S,3R,4S)-3-amino-2-benzyl-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 175170052
2-[(2S)-5-[(3-chloro-2-fluorophenyl)methyl]-3,6-dioxopiperazin-2-yl]acetic acid
CID 167771577
[(2S,3R,4S)-3-amino-4-fluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 155044714
1-bicyclo[1.1.1]pentanyl-[(2S,3R)-2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-4,4-difluoro-3-methylpyrrolidin-1-yl]methanone
CID 154665295

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide (CID 176846349) is [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)C[C@H]1[C@H](F)CN(C(=O)C23CC(C2)C3)[C@H]1Cc1cccc(Cl)c1F.
What is the InChIKey of [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide?
The InChIKey is ZLNHRACZCLKJSK-ISMMPSSMSA-N. The full InChI is InChI=1S/C18H21ClF2N2O3S/c19-13-3-1-2-11(16(13)21)4-15-12(9-27(22,25)26)14(20)8-23(15)17(24)18-5-10(6-18)7-18/h1-3,10,12,14-15H,4-9H2,(H2,22,25,26)/t10?,12-,14+,15-,18?/m0/s1.
What are the key properties of [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide?
[(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide has a molecular weight of 418.89 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 176846349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).