2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid

C14H14N2O4S — CID 64616827

IUPAC2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2cccc3cnccc23)C1
InChIInChI=1S/C14H14N2O4S/c17-14(18)6-10-8-16(9-10)21(19,20)13-3-1-2-11-7-15-5-4-12(11)13/h1-5,7,10H,6,8-9H2,(H,17,18)
InChIKeyJZLZKSZSDJJPFF-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.33
Rot. Bonds4

About 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid

2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid (PubChem CID 64616827) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
PubChem CID64616827
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2cccc3cnccc23)C1
InChIInChI=1S/C14H14N2O4S/c17-14(18)6-10-8-16(9-10)21(19,20)13-3-1-2-11-7-15-5-4-12(11)13/h1-5,7,10H,6,8-9H2,(H,17,18)
InChIKeyJZLZKSZSDJJPFF-UHFFFAOYSA-N
XLogP1.33
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
1-isoquinolin-5-ylsulfonylpyrrolidin-3-amine;hydrochloride
CID 119971621
5-(3,6-diazabicyclo[3.2.0]heptan-3-ylsulfonyl)isoquinoline
CID 126511189
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
2-chloro-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone;hydrochloride
CID 167952786
5-(3-bromopiperidin-1-yl)sulfonylisoquinoline
CID 80676002
2-tert-butyl-7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylic acid
CID 126511204
5-[(4-hydroxy-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 57333975
5-[(6-butyl-1,4-diazepan-1-yl)sulfonyl]isoquinoline
CID 22393189
(1-isoquinolin-5-ylsulfonylazetidin-3-yl)-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]methanone
CID 62705830
tert-butyl 7-isoquinolin-5-ylsulfonyl-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepine-1-carboxylate
CID 118488359
1-naphthalen-1-ylsulfonylazetidine-3-carboxylic acid
CID 114533548

Frequently Asked Questions

What is the IUPAC name of 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid?
The IUPAC name of 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid (CID 64616827) is 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid.
What is the SMILES notation for 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid?
The canonical SMILES for 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid is O=C(O)CC1CN(S(=O)(=O)c2cccc3cnccc23)C1.
What is the InChIKey of 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid?
The InChIKey is JZLZKSZSDJJPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c17-14(18)6-10-8-16(9-10)21(19,20)13-3-1-2-11-7-15-5-4-12(11)13/h1-5,7,10H,6,8-9H2,(H,17,18).
What are the key properties of 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid?
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid has a molecular weight of 306.34 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid is sourced from PubChem (CID 64616827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).