7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid

C14H14N2O6S — CID 59296096

IUPAC7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)O)c[nH]c(=O)c3c2)C1
InChIInChI=1S/C14H14N2O6S/c1-14(20)6-16(7-14)23(21,22)8-2-3-9-10(4-8)12(17)15-5-11(9)13(18)19/h2-5,20H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyZICBTQKENJHEPF-UHFFFAOYSA-N
MW338.34 g/mol
LogP-0.02
Rot. Bonds3

About 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid

7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid (PubChem CID 59296096) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid
PubChem CID59296096
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid
SMILESCC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)O)c[nH]c(=O)c3c2)C1
InChIInChI=1S/C14H14N2O6S/c1-14(20)6-16(7-14)23(21,22)8-2-3-9-10(4-8)12(17)15-5-11(9)13(18)19/h2-5,20H,6-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyZICBTQKENJHEPF-UHFFFAOYSA-N
XLogP-0.02
TPSA127.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid 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

2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
6-(4-methylpiperazin-1-yl)sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 3236136
1-[(3-bromo-1H-indol-6-yl)sulfonyl]-3-methylpyrrolidin-3-ol
CID 145444330
1-[4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 107215582
2-fluoro-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-3-methylbenzoic acid
CID 107215642
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
CID 107215836
1-(3-amino-4-bromophenyl)sulfonyl-3-methylazetidin-3-ol
CID 107212691
5-chloro-2-fluoro-3-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215635
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871361
5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
CID 66085075
1-cyclopropyl-4-(3-hydroxy-3-methylazetidin-1-yl)sulfonylpyrrole-2-carboxylic acid
CID 107215627

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid?
The IUPAC name of 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid (CID 59296096) is 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid is CC1(O)CN(S(=O)(=O)c2ccc3c(C(=O)O)c[nH]c(=O)c3c2)C1.
What is the InChIKey of 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid?
The InChIKey is ZICBTQKENJHEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6S/c1-14(20)6-16(7-14)23(21,22)8-2-3-9-10(4-8)12(17)15-5-11(9)13(18)19/h2-5,20H,6-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid?
7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of -0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 59296096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).