3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid

C13H16ClNO6S — CID 138001391

IUPAC3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid
SMILESCOCCOC1CN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)C1
InChIInChI=1S/C13H16ClNO6S/c1-20-2-3-21-11-7-15(8-11)22(18,19)12-5-9(13(16)17)4-10(14)6-12/h4-6,11H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyBHEUJQJJPREGHU-UHFFFAOYSA-N
MW349.79 g/mol
LogP1.07
Rot. Bonds7

About 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid

3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid (PubChem CID 138001391) has the molecular formula C13H16ClNO6S and a molecular weight of 349.79 g/mol. Its IUPAC name is 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid
PubChem CID138001391
Molecular FormulaC13H16ClNO6S
Molecular Weight349.79 g/mol
Exact Mass349.04
IUPAC Name3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid
SMILESCOCCOC1CN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)C1
InChIInChI=1S/C13H16ClNO6S/c1-20-2-3-21-11-7-15(8-11)22(18,19)12-5-9(13(16)17)4-10(14)6-12/h4-6,11H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyBHEUJQJJPREGHU-UHFFFAOYSA-N
XLogP1.07
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-3-(2-methoxyethoxy)piperidine
CID 42844226
(3R,4S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411225
3-[1-(3-carbamoyl-5-chlorophenyl)sulfonylpiperidin-4-yl]propanoic acid
CID 131961723
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-5-chlorobenzoate;hydrochloride
CID 120766960
(2,5-dichlorophenyl)-[3-(2-methoxyethoxy)azetidin-1-yl]methanone
CID 71979962
3-[(4-chlorophenyl)methoxy]-1-(3,5-dimethylphenyl)sulfonylazetidine
CID 53089776
4-chloro-1-(3,5-dichlorophenyl)sulfonylpiperidine
CID 63396330
(6R)-4-(4-fluorophenyl)sulfonyl-6-(2-methoxyethoxy)-1,4-oxazepane
CID 75367821
[1-(3,5-dichlorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372743
4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531389
3-fluoro-5-[3-[(1R)-1-hydroxyethyl]azetidin-1-yl]sulfonylbenzoic acid
CID 138006425
4-(3-chlorophenyl)sulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
CID 110602234

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid (CID 138001391) is 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid is COCCOC1CN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)C1.
What is the InChIKey of 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BHEUJQJJPREGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6S/c1-20-2-3-21-11-7-15(8-11)22(18,19)12-5-9(13(16)17)4-10(14)6-12/h4-6,11H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid?
3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid has a molecular weight of 349.79 g/mol, XLogP of 1.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[3-(2-methoxyethoxy)azetidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 138001391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).