2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid

C13H16BrNO4S — CID 116681732

IUPAC2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C13H16BrNO4S/c1-8-3-4-11(14)5-12(8)20(18,19)15-6-10(7-15)9(2)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)
InChIKeyQTTSHWXKWCGZJE-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.10
Rot. Bonds4

About 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid

2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 116681732) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID116681732
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCc1ccc(Br)cc1S(=O)(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C13H16BrNO4S/c1-8-3-4-11(14)5-12(8)20(18,19)15-6-10(7-15)9(2)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17)
InChIKeyQTTSHWXKWCGZJE-UHFFFAOYSA-N
XLogP2.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(5-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681783
1-(5-bromo-2-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine
CID 113418445
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
(1S)-1-[(3S)-1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678246
2-[1-(4-cyano-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 106996528
1-(5-bromo-2-methylphenyl)sulfonyl-4-propan-2-ylpyrrolidin-2-one
CID 104512374
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
1-(5-bromo-2-methylphenyl)sulfonylazepane
CID 876435
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
2-[4-(5-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433224
2-[1-(5-bromo-2-methylphenyl)sulfonylpiperidin-3-yl]acetic acid
CID 62689914
(3S)-1-(5-bromo-2-methylphenyl)sulfonylpyrrolidin-3-amine
CID 94340271

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid (CID 116681732) is 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid is Cc1ccc(Br)cc1S(=O)(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is QTTSHWXKWCGZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-3-4-11(14)5-12(8)20(18,19)15-6-10(7-15)9(2)13(16)17/h3-5,9-10H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 362.25 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 116681732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).