ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate

C14H16BrCl2NO4S — CID 10993958

IUPACethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C14H16BrCl2NO4S/c1-2-22-14(19)11-4-3-7-18(11)23(20,21)12-6-5-10(16)9(8-15)13(12)17/h5-6,11H,2-4,7-8H2,1H3/t11-/m0/s1
InChIKeyJRZCKQYQEOVCGE-NSHDSACASA-N
MW445.16 g/mol
LogP3.60
Rot. Bonds5

About ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate

ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 10993958) has the molecular formula C14H16BrCl2NO4S and a molecular weight of 445.16 g/mol. Its IUPAC name is ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID10993958
Molecular FormulaC14H16BrCl2NO4S
Molecular Weight445.16 g/mol
Exact Mass442.94
IUPAC Nameethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(CBr)c1Cl
InChIInChI=1S/C14H16BrCl2NO4S/c1-2-22-14(19)11-4-3-7-18(11)23(20,21)12-6-5-10(16)9(8-15)13(12)17/h5-6,11H,2-4,7-8H2,1H3/t11-/m0/s1
InChIKeyJRZCKQYQEOVCGE-NSHDSACASA-N
XLogP3.60
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11674637
(2S)-1-[2,4-dichloro-3-(chloromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 70196519
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020
ethyl (2R)-1-(4-tert-butylphenyl)sulfonylpiperidine-2-carboxylate
CID 52505893
ethyl 1-[(2-amino-2-methylpropyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 115303483
3-(dimethylamino)propyl (2S)-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 70256471
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
methyl (2S)-1-[3-[(3-acetyl-2-methylimidazo[1,2-a]pyridin-8-yl)oxymethyl]-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
CID 70172323
ethyl 1-(5-ethylthiophen-2-yl)sulfonylpiperidine-2-carboxylate
CID 115282486

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate (CID 10993958) is ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(CBr)c1Cl.
What is the InChIKey of ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is JRZCKQYQEOVCGE-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrCl2NO4S/c1-2-22-14(19)11-4-3-7-18(11)23(20,21)12-6-5-10(16)9(8-15)13(12)17/h5-6,11H,2-4,7-8H2,1H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate?
ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 445.16 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10993958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).