2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid

C10H11BrN2O4S — CID 64617835

IUPAC2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C10H11BrN2O4S/c11-8-2-9(4-12-3-8)18(16,17)13-5-7(6-13)1-10(14)15/h2-4,7H,1,5-6H2,(H,14,15)
InChIKeyOSQRPZZYXNTATA-UHFFFAOYSA-N
MW335.18 g/mol
LogP0.94
Rot. Bonds4

About 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid

2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid (PubChem CID 64617835) has the molecular formula C10H11BrN2O4S and a molecular weight of 335.18 g/mol. Its IUPAC name is 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid
PubChem CID64617835
Molecular FormulaC10H11BrN2O4S
Molecular Weight335.18 g/mol
Exact Mass333.96
IUPAC Name2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(S(=O)(=O)c2cncc(Br)c2)C1
InChIInChI=1S/C10H11BrN2O4S/c11-8-2-9(4-12-3-8)18(16,17)13-5-7(6-13)1-10(14)15/h2-4,7H,1,5-6H2,(H,14,15)
InChIKeyOSQRPZZYXNTATA-UHFFFAOYSA-N
XLogP0.94
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Pyridine-3-sulfonyl)piperidine-4-carboxylic acid
CID 3243078
1-Pyridin-3-ylsulfonylazetidine-2-carboxylic acid
CID 46885598
1-[(5-Fluoro-3-pyridinyl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 55150632
4-[(5-Fluoro-3-pyridinyl)sulfonyl-methylamino]butanoic acid
CID 61783740
4-[(5-Fluoro-3-pyridinyl)sulfonylamino]butanoic acid
CID 61784086
4-[(5-Fluoro-3-pyridinyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 61784790
1-(5-Fluoropyridin-3-ylsulfonyl)piperidine-4-carboxylic acid
CID 61784960
1-[(5-Fluoro-3-pyridinyl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721737
1-[(5-Fluoro-3-pyridinyl)sulfonyl]azetidine-3-carboxylic acid
CID 64260276
2-[1-[(5-Fluoro-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid
CID 64616610
2-[(5-Bromo-3-pyridinyl)sulfonyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258977
2-[(5-Bromo-3-pyridinyl)sulfonylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793104

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid (CID 64617835) is 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(S(=O)(=O)c2cncc(Br)c2)C1.
What is the InChIKey of 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid?
The InChIKey is OSQRPZZYXNTATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4S/c11-8-2-9(4-12-3-8)18(16,17)13-5-7(6-13)1-10(14)15/h2-4,7H,1,5-6H2,(H,14,15).
What are the key properties of 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid?
2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid has a molecular weight of 335.18 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromo-3-pyridinyl)sulfonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64617835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).