1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

C13H15Cl2NO4S — CID 83058888

IUPAC1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-2-13(12(17)18)6-3-7-16(13)21(19,20)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyVLBAOKQXNULQQN-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.01
Rot. Bonds4

About 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid

1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83058888) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83058888
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H15Cl2NO4S/c1-2-13(12(17)18)6-3-7-16(13)21(19,20)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,17,18)
InChIKeyVLBAOKQXNULQQN-UHFFFAOYSA-N
XLogP3.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83075489
2-ethyl-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 83059060
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
1-(2,5-difluorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83059045
1-(5-bromo-2-methylphenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid
CID 83057892
1-(3-fluoro-4-methylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 154744979
1-[(5-fluoro-3-pyridinyl)sulfonyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106977459
2-ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-2-carboxylic acid
CID 83075818
2-chloro-4-(2,2-dimethylpyrrolidin-1-yl)sulfonylaniline
CID 115330070
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-methylcyclopentyl)methanone
CID 55376414
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 167787662
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid (CID 83058888) is 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is VLBAOKQXNULQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c1-2-13(12(17)18)6-3-7-16(13)21(19,20)9-4-5-10(14)11(15)8-9/h4-5,8H,2-3,6-7H2,1H3,(H,17,18).
What are the key properties of 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid?
1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 352.24 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)sulfonyl-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83058888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).