2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid

C13H17NO5S — CID 116681809

IUPAC2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-9(13(15)16)10-7-14(8-10)20(17,18)12-5-3-11(19-2)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyNGZXPHBNCJFXPJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.04
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681809) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681809
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CC(C(C)C(=O)O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-9(13(15)16)10-7-14(8-10)20(17,18)12-5-3-11(19-2)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16)
InChIKeyNGZXPHBNCJFXPJ-UHFFFAOYSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
N-[(1R)-1-cyclopropylethyl]-1-(4-methoxyphenyl)sulfonylazetidin-3-amine
CID 99833771
2-[1-[(6-cyano-3-pyridinyl)sulfonyl]azetidin-3-yl]propanoic acid
CID 114612973
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one
CID 9496484
2-(1-thiophen-2-ylsulfonylazetidin-3-yl)propanoic acid
CID 116681724
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
2-[1-[(4-methoxyphenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116681654
2-methylpropyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 24557075
1-(4-methoxyphenyl)sulfonyl-4-(2-methylpropoxy)piperidine
CID 87024962
(2R)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119265572

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid (CID 116681809) is 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid is COc1ccc(S(=O)(=O)N2CC(C(C)C(=O)O)C2)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is NGZXPHBNCJFXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9(13(15)16)10-7-14(8-10)20(17,18)12-5-3-11(19-2)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).