4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid

C18H19NO4S — CID 139014012

IUPAC4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
SMILESCC1CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)C1c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-13-11-19(17(13)15-5-3-2-4-6-15)24(22,23)12-14-7-9-16(10-8-14)18(20)21/h2-10,13,17H,11-12H2,1H3,(H,20,21)
InChIKeyNPDZQFPOIWFHDL-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.91
Rot. Bonds5

About 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid

4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid (PubChem CID 139014012) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
PubChem CID139014012
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid
SMILESCC1CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)C1c1ccccc1
InChIInChI=1S/C18H19NO4S/c1-13-11-19(17(13)15-5-3-2-4-6-15)24(22,23)12-14-7-9-16(10-8-14)18(20)21/h2-10,13,17H,11-12H2,1H3,(H,20,21)
InChIKeyNPDZQFPOIWFHDL-UHFFFAOYSA-N
XLogP2.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(3-methyl-2-phenylazetidin-1-yl)-3-oxopropyl]benzoic acid
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4-[(3,4-dihydroxypyrrolidin-1-yl)sulfonylmethyl]benzoic acid
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4-[(2-methyl-1,4-oxazepan-4-yl)sulfonylmethyl]benzoic acid
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1-benzylsulfonyl-3-methylpiperidin-4-ol
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4-benzylsulfonyl-5-methyl-2-phenylmorpholine
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(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
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4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
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CID 39580416

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid?
The IUPAC name of 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid (CID 139014012) is 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid.
What is the SMILES notation for 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid?
The canonical SMILES for 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid is CC1CN(S(=O)(=O)Cc2ccc(C(=O)O)cc2)C1c1ccccc1.
What is the InChIKey of 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid?
The InChIKey is NPDZQFPOIWFHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-11-19(17(13)15-5-3-2-4-6-15)24(22,23)12-14-7-9-16(10-8-14)18(20)21/h2-10,13,17H,11-12H2,1H3,(H,20,21).
What are the key properties of 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid?
4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid has a molecular weight of 345.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-phenylazetidin-1-yl)sulfonylmethyl]benzoic acid is sourced from PubChem (CID 139014012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).