benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C19H19Cl2NO4S — CID 4984288

IUPACbenzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)c(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO4S/c1-13-10-18(16(21)11-15(13)20)27(24,25)22-9-5-8-17(22)19(23)26-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3
InChIKeyQDFCWKGUOBEBQC-UHFFFAOYSA-N
MW428.34 g/mol
LogP4.20
Rot. Bonds5

About benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate

benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 4984288) has the molecular formula C19H19Cl2NO4S and a molecular weight of 428.34 g/mol. Its IUPAC name is benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID4984288
Molecular FormulaC19H19Cl2NO4S
Molecular Weight428.34 g/mol
Exact Mass427.04
IUPAC Namebenzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCc1cc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)c(Cl)cc1Cl
InChIInChI=1S/C19H19Cl2NO4S/c1-13-10-18(16(21)11-15(13)20)27(24,25)22-9-5-8-17(22)19(23)26-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3
InChIKeyQDFCWKGUOBEBQC-UHFFFAOYSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-(2-amino-4-chloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11674637
benzyl 1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxylate
CID 3866320
(4-methylphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7569943
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
benzyl 1-(3-cyanophenyl)sulfonylpyrrolidine-2-carboxylate
CID 3695394
ethyl (2S)-1-(2-aminophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11522251
(3-fluoro-4-methoxyphenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 8581634
(4-nitrophenyl)methyl (2S)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11930030
methyl (2R)-1-(5-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836483
methyl (2R)-1-(4-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836493

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 4984288) is benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate is Cc1cc(S(=O)(=O)N2CCCC2C(=O)OCc2ccccc2)c(Cl)cc1Cl.
What is the InChIKey of benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is QDFCWKGUOBEBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4S/c1-13-10-18(16(21)11-15(13)20)27(24,25)22-9-5-8-17(22)19(23)26-12-14-6-3-2-4-7-14/h2-4,6-7,10-11,17H,5,8-9,12H2,1H3.
What are the key properties of benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 428.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 4984288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).