methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate

C12H13Cl2NO4S — CID 112732213

IUPACmethyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H13Cl2NO4S/c1-19-12(16)8-4-5-15(7-8)20(17,18)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyLPWKVMRLDOAADC-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.18
Rot. Bonds3

About methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate

methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 112732213) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID112732213
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Namemethyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H13Cl2NO4S/c1-19-12(16)8-4-5-15(7-8)20(17,18)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7H2,1H3
InChIKeyLPWKVMRLDOAADC-UHFFFAOYSA-N
XLogP2.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 47320003
methyl 1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732193
methyl 1-(3-bromophenyl)sulfonylpyrrolidine-3-carboxylate
CID 47305556
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987
methyl 1-(4-cyano-3-methylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 106833100
methyl 1-(4-propylphenyl)sulfonylpyrrolidine-3-carboxylate
CID 112732202
methyl 1-[(5-fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylate
CID 78918761
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119990721
3-chloro-1-(3,4-dichlorophenyl)sulfonylpiperidine
CID 63397150
1-(3,4-dichlorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119980298

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate (CID 112732213) is methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is LPWKVMRLDOAADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-19-12(16)8-4-5-15(7-8)20(17,18)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate?
methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 338.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4-dichlorophenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 112732213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).