2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid

C11H13ClN2O5S — CID 166208292

IUPAC2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid
SMILESCOC1CN(S(=O)(=O)Nc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C11H13ClN2O5S/c1-19-8-5-14(6-8)20(17,18)13-7-2-3-9(11(15)16)10(12)4-7/h2-4,8,13H,5-6H2,1H3,(H,15,16)
InChIKeyVGJUUHQXYVVAHF-UHFFFAOYSA-N
MW320.75 g/mol
LogP1.03
Rot. Bonds5

About 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid

2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid (PubChem CID 166208292) has the molecular formula C11H13ClN2O5S and a molecular weight of 320.75 g/mol. Its IUPAC name is 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid
PubChem CID166208292
Molecular FormulaC11H13ClN2O5S
Molecular Weight320.75 g/mol
Exact Mass320.02
IUPAC Name2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid
SMILESCOC1CN(S(=O)(=O)Nc2ccc(C(=O)O)c(Cl)c2)C1
InChIInChI=1S/C11H13ClN2O5S/c1-19-8-5-14(6-8)20(17,18)13-7-2-3-9(11(15)16)10(12)4-7/h2-4,8,13H,5-6H2,1H3,(H,15,16)
InChIKeyVGJUUHQXYVVAHF-UHFFFAOYSA-N
XLogP1.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.75
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166274555
2-chloro-4-(piperidin-1-ylsulfonylamino)benzoic acid
CID 61398444
2-chloro-4-[(3-methoxycyclopentyl)amino]benzoic acid
CID 114118376
5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid
CID 167974624
2-chloro-4-(ethylsulfamoylamino)benzoic acid
CID 114805820
2-hydroxy-4-[(4-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 29297612
2-chloro-4-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]benzoic acid
CID 119164224
2-chloro-4-(dipropylsulfamoylamino)benzoic acid
CID 61398411
3-methoxy-N-[4-(oxolan-3-yloxy)phenyl]azetidine-1-sulfonamide
CID 166208388
2-chloro-5-[(2-methylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 60862727
2-chloro-4-[(5-methylthiophen-2-yl)sulfonylamino]benzoic acid
CID 47390474
2-chloro-4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398630

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid (CID 166208292) is 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid is COC1CN(S(=O)(=O)Nc2ccc(C(=O)O)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid?
The InChIKey is VGJUUHQXYVVAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O5S/c1-19-8-5-14(6-8)20(17,18)13-7-2-3-9(11(15)16)10(12)4-7/h2-4,8,13H,5-6H2,1H3,(H,15,16).
What are the key properties of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid?
2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid has a molecular weight of 320.75 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid is sourced from PubChem (CID 166208292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).