N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide

C13H17ClF2N2O2S — CID 154617199

IUPACN-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2F)NC[C@@H]1F
InChIInChI=1S/C13H17ClF2N2O2S/c1-2-21(19,20)18-13-10(15)7-17-11(13)6-8-4-3-5-9(14)12(8)16/h3-5,10-11,13,17-18H,2,6-7H2,1H3/t10-,11-,13-/m0/s1
InChIKeyQXTPLRMPEQHNQV-GVXVVHGQSA-N
MW338.81 g/mol
LogP1.64
Rot. Bonds5

About N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide

N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide (PubChem CID 154617199) has the molecular formula C13H17ClF2N2O2S and a molecular weight of 338.81 g/mol. Its IUPAC name is N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide
PubChem CID154617199
Molecular FormulaC13H17ClF2N2O2S
Molecular Weight338.81 g/mol
Exact Mass338.07
IUPAC NameN-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2F)NC[C@@H]1F
InChIInChI=1S/C13H17ClF2N2O2S/c1-2-21(19,20)18-13-10(15)7-17-11(13)6-8-4-3-5-9(14)12(8)16/h3-5,10-11,13,17-18H,2,6-7H2,1H3/t10-,11-,13-/m0/s1
InChIKeyQXTPLRMPEQHNQV-GVXVVHGQSA-N
XLogP1.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S,3R,4S)-4-fluoro-2-[(2-fluoro-3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617031
1-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide;hydrochloride
CID 175169941
(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 155025674
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]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
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
2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4-fluoropyrrolidine-1-carbonyl chloride
CID 155026256
2-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine
CID 114489582
N-[(3S,4R)-5-fluoro-3-[(2-fluoro-3-phenylphenyl)methyl]-2-azabicyclo[3.1.1]heptan-4-yl]ethanesulfonamide
CID 171803058
1-[2-[(3-chloro-2-fluorophenyl)methyl]cyclobutyl]-N-methylmethanamine
CID 102864397
1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 102858759
N-[[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 102859001

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide (CID 154617199) is N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1[C@H](Cc2cccc(Cl)c2F)NC[C@@H]1F.
What is the InChIKey of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is QXTPLRMPEQHNQV-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H17ClF2N2O2S/c1-2-21(19,20)18-13-10(15)7-17-11(13)6-8-4-3-5-9(14)12(8)16/h3-5,10-11,13,17-18H,2,6-7H2,1H3/t10-,11-,13-/m0/s1.
What are the key properties of N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide?
N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 338.81 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 154617199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).