1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

C13H16ClNO6S — CID 122068483

IUPAC1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C13H16ClNO6S/c1-20-10-5-9(14)12(6-11(10)21-2)22(18,19)15-4-3-8(7-15)13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyVKFBGIHFSCVCCX-UHFFFAOYSA-N
MW349.79 g/mol
LogP1.45
Rot. Bonds5

About 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid

1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 122068483) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID122068483
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(Cl)c(S(=O)(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C13H16ClNO6S/c1-20-10-5-9(14)12(6-11(10)21-2)22(18,19)15-4-3-8(7-15)13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyVKFBGIHFSCVCCX-UHFFFAOYSA-N
XLogP1.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-2,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068535
1-(2,5-dichloro-4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1085510
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-(2-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030799
1-(4-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031664
5-(azepan-1-ylsulfonyl)-4-chloro-2-methoxybenzoic acid
CID 20506094
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030456
1-(5-ethoxycarbonyl-2-methoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 122068447
[1-(2,5-dichloro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972086
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
1-(2-chloro-5-nitrophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031991
3-(2,5-dichloro-4-methoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119989439

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 122068483) is 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is COc1cc(Cl)c(S(=O)(=O)N2CCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is VKFBGIHFSCVCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-20-10-5-9(14)12(6-11(10)21-2)22(18,19)15-4-3-8(7-15)13(16)17/h5-6,8H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid?
1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 349.79 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122068483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).