2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid

C12H15ClN2O5S — CID 166274555

IUPAC2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCOC1CN(S(=O)(=O)Nc2cc(Cl)c(C(=O)O)cc2C)C1
InChIInChI=1S/C12H15ClN2O5S/c1-7-3-9(12(16)17)10(13)4-11(7)14-21(18,19)15-5-8(6-15)20-2/h3-4,8,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyCHJCPHAHSOCLOQ-UHFFFAOYSA-N
MW334.78 g/mol
LogP1.33
Rot. Bonds5

About 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid

2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid (PubChem CID 166274555) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid
PubChem CID166274555
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid
SMILESCOC1CN(S(=O)(=O)Nc2cc(Cl)c(C(=O)O)cc2C)C1
InChIInChI=1S/C12H15ClN2O5S/c1-7-3-9(12(16)17)10(13)4-11(7)14-21(18,19)15-5-8(6-15)20-2/h3-4,8,14H,5-6H2,1-2H3,(H,16,17)
InChIKeyCHJCPHAHSOCLOQ-UHFFFAOYSA-N
XLogP1.33
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-methyl-4-(pyrrolidin-1-ylsulfonylamino)benzoic acid
CID 167940996
2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]benzoic acid
CID 166208292
5-chloro-2-[(4-methoxypiperidin-1-yl)sulfonylamino]benzoic acid
CID 167974624
N-(4-amino-5-chloro-2-methylphenyl)-4-methylpiperidine-1-sulfonamide
CID 104667663
1-(3-chloro-4-methylphenyl)sulfonyl-3-methoxypyrrolidine
CID 131912181
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
3-[(4-methoxypiperidin-1-yl)sulfonylamino]-5-methylbenzoic acid
CID 166242124
N-(4-chloro-2,5-dimethoxyphenyl)pyrrolidine-1-sulfonamide
CID 110705880
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
2-methoxy-5-(3-methoxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 103531339
5-(4-methoxypiperidin-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 43372972
2-chloro-4-(piperidin-1-ylsulfonylamino)benzoic acid
CID 61398444

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
The IUPAC name of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid (CID 166274555) is 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
The canonical SMILES for 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid is COC1CN(S(=O)(=O)Nc2cc(Cl)c(C(=O)O)cc2C)C1.
What is the InChIKey of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
The InChIKey is CHJCPHAHSOCLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5S/c1-7-3-9(12(16)17)10(13)4-11(7)14-21(18,19)15-5-8(6-15)20-2/h3-4,8,14H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid?
2-chloro-4-[(3-methoxyazetidin-1-yl)sulfonylamino]-5-methylbenzoic acid has a molecular weight of 334.78 g/mol, XLogP of 1.33, 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]-5-methylbenzoic acid is sourced from PubChem (CID 166274555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).