ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H19ClN2O4S — CID 11674637

IUPACethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1N
InChIInChI=1S/C14H19ClN2O4S/c1-3-21-14(18)12-5-4-6-17(12)22(19,20)13-7-9(2)10(15)8-11(13)16/h7-8,12H,3-6,16H2,1-2H3/t12-/m0/s1
InChIKeyUMASFZCJHYNMNI-LBPRGKRZSA-N
MW346.84 g/mol
LogP1.95
Rot. Bonds4

About ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate

ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 11674637) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID11674637
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Nameethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1N
InChIInChI=1S/C14H19ClN2O4S/c1-3-21-14(18)12-5-4-6-17(12)22(19,20)13-7-9(2)10(15)8-11(13)16/h7-8,12H,3-6,16H2,1-2H3/t12-/m0/s1
InChIKeyUMASFZCJHYNMNI-LBPRGKRZSA-N
XLogP1.95
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
ethyl 1-(4-bromo-2,6-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006019
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
ethyl (2S)-1-[3-(bromomethyl)-2,4-dichlorophenyl]sulfonylpyrrolidine-2-carboxylate
CID 10993958
ethyl 1-(2,4,6-trimethylphenyl)sulfonylpiperidine-2-carboxylate
CID 4737355
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethyl 1-(3-amino-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 63322451
[(2S)-1-(2-amino-4,5-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 107212326
ethyl 1-(2,3,4-trifluorophenyl)sulfonylpiperidine-2-carboxylate
CID 47006020
methyl 1-(2-amino-4-chlorophenyl)sulfonylpiperidine-2-carboxylate
CID 61114070
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
methyl 2-[[(2S)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 2428916

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 11674637) is ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(C)c(Cl)cc1N.
What is the InChIKey of ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UMASFZCJHYNMNI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-3-21-14(18)12-5-4-6-17(12)22(19,20)13-7-9(2)10(15)8-11(13)16/h7-8,12H,3-6,16H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 346.84 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 11674637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).