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

C12H13BrClNO4S — CID 106605652

IUPAC2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H13BrClNO4S/c1-7(12(16)17)8-5-15(6-8)20(18,19)9-2-3-11(14)10(13)4-9/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyGDCPPFRLFHQCDK-UHFFFAOYSA-N
MW382.66 g/mol
LogP2.44
Rot. Bonds4

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

2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid (PubChem CID 106605652) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
PubChem CID106605652
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H13BrClNO4S/c1-7(12(16)17)8-5-15(6-8)20(18,19)9-2-3-11(14)10(13)4-9/h2-4,7-8H,5-6H2,1H3,(H,16,17)
InChIKeyGDCPPFRLFHQCDK-UHFFFAOYSA-N
XLogP2.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
2-[1-(4-methoxyphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681809
1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperidin-4-ol
CID 106546810
2-[1-[(3-bromo-4-chlorophenyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683475
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonylpyrrolidine
CID 106613066
2-[1-(5-bromo-2-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681732
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
3-bromo-1-(3-bromo-4-chlorophenyl)sulfonyl-4-methylpiperidine
CID 106613268
2-[1-(3-chloro-2-fluorophenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681791
2-[1-[4-(cyanomethyl)phenyl]sulfonylazetidin-3-yl]propanoic acid
CID 116681804
2-[4-(3-bromo-4-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 106605509
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid (CID 106605652) is 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(S(=O)(=O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid?
The InChIKey is GDCPPFRLFHQCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c1-7(12(16)17)8-5-15(6-8)20(18,19)9-2-3-11(14)10(13)4-9/h2-4,7-8H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid?
2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid has a molecular weight of 382.66 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-chlorophenyl)sulfonylazetidin-3-yl]propanoic acid is sourced from PubChem (CID 106605652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).