methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate

C12H13Cl2NO4S — CID 767113

IUPACmethyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4S/c1-19-12(16)8-6-11(10(14)7-9(8)13)20(17,18)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyLULPYSIGRPGUQD-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.56
Rot. Bonds3

About methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate

methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 767113) has the molecular formula C12H13Cl2NO4S and a molecular weight of 338.21 g/mol. Its IUPAC name is methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID767113
Molecular FormulaC12H13Cl2NO4S
Molecular Weight338.21 g/mol
Exact Mass336.99
IUPAC Namemethyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO4S/c1-19-12(16)8-6-11(10(14)7-9(8)13)20(17,18)15-4-2-3-5-15/h6-7H,2-5H2,1H3
InChIKeyLULPYSIGRPGUQD-UHFFFAOYSA-N
XLogP2.56
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 ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate 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

4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
Methyl 2,4-dichloro-5-[(2-oxo-1-pyrrolidinyl)sulfonyl]benzoate
CID 2994166
5-(1-Azepanylsulfonyl)-2,4-dichlorobenzoic acid
CID 1070093
Methyl 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2843192
Methyl 4-chloro-3-[(diethylamino)sulfonyl]benzoate
CID 797030
Ethyl 4-chloro-3-(pyrrolidin-1-ylsulfonyl)benzoate
CID 6462758
2,4-Dichloro-5-[(dimethylamino)sulfonyl]benzoic acid
CID 886433
2-Chloro-5-(pyrrolidine-1-sulfonyl)benzoic acid
CID 2119874
Methyl 4-chloro-3-(1-pyrrolidinylsulfonyl)benzoate
CID 2985759
Methyl 2-chloro-5-(piperidine-1-sulfonyl)benzoate
CID 796345
Ethyl 2,4-dichloro-5-sulfamoylbenzoate
CID 828300

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 767113) is methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate is COC(=O)c1cc(S(=O)(=O)N2CCCC2)c(Cl)cc1Cl.
What is the InChIKey of methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is LULPYSIGRPGUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO4S/c1-19-12(16)8-6-11(10(14)7-9(8)13)20(17,18)15-4-2-3-5-15/h6-7H,2-5H2,1H3.
What are the key properties of methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate?
methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 338.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dichloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 767113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).