2-(azetidin-1-ylsulfonyl)benzoic acid

C10H11NO4S — CID 43440231

IUPAC2-(azetidin-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC1
InChIInChI=1S/C10H11NO4S/c12-10(13)8-4-1-2-5-9(8)16(14,15)11-6-3-7-11/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyYBYSIEJIBNWMIR-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.78
Rot. Bonds3

About 2-(azetidin-1-ylsulfonyl)benzoic acid

2-(azetidin-1-ylsulfonyl)benzoic acid (PubChem CID 43440231) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(azetidin-1-ylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-(azetidin-1-ylsulfonyl)benzoic acid
PubChem CID43440231
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-(azetidin-1-ylsulfonyl)benzoic acid
SMILESO=C(O)c1ccccc1S(=O)(=O)N1CCC1
InChIInChI=1S/C10H11NO4S/c12-10(13)8-4-1-2-5-9(8)16(14,15)11-6-3-7-11/h1-2,4-5H,3,6-7H2,(H,12,13)
InChIKeyYBYSIEJIBNWMIR-UHFFFAOYSA-N
XLogP0.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxypyrrolidin-1-yl)sulfonylbenzoic acid
CID 62941328
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835669
2-(3-methoxy-3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 107390980
2-[4-(2,2-dimethylpyrrolidine-1-carbonyl)piperidin-1-yl]sulfonylbenzoic acid
CID 119185566
2-[3-(4-carboxyphenyl)piperidin-1-yl]sulfonylbenzoic acid
CID 72878133
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)benzoic acid
CID 60952156
3-[(2-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119177170
N-(2-hydroxyethyl)-2-piperidin-1-ylsulfonylbenzamide
CID 78794594
2-(azepan-1-ylsulfonyl)-4-fluorobenzoic acid
CID 102919377
2-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)sulfonylbenzoic acid
CID 135104277
2-[4-[cyclopropyl(propan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 119182942
2-[(2-piperidin-1-ylsulfonylbenzoyl)amino]butanoic acid
CID 119223642

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ylsulfonyl)benzoic acid?
The IUPAC name of 2-(azetidin-1-ylsulfonyl)benzoic acid (CID 43440231) is 2-(azetidin-1-ylsulfonyl)benzoic acid.
What is the SMILES notation for 2-(azetidin-1-ylsulfonyl)benzoic acid?
The canonical SMILES for 2-(azetidin-1-ylsulfonyl)benzoic acid is O=C(O)c1ccccc1S(=O)(=O)N1CCC1.
What is the InChIKey of 2-(azetidin-1-ylsulfonyl)benzoic acid?
The InChIKey is YBYSIEJIBNWMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c12-10(13)8-4-1-2-5-9(8)16(14,15)11-6-3-7-11/h1-2,4-5H,3,6-7H2,(H,12,13).
What are the key properties of 2-(azetidin-1-ylsulfonyl)benzoic acid?
2-(azetidin-1-ylsulfonyl)benzoic acid has a molecular weight of 241.27 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ylsulfonyl)benzoic acid is sourced from PubChem (CID 43440231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).