2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid

C14H17NO5S — CID 64604611

IUPAC2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H17NO5S/c16-13(15-9-11(10-15)8-14(17)18)6-7-21(19,20)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18)
InChIKeyOALHNOIKJCCNRR-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.78
Rot. Bonds6

About 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid

2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid (PubChem CID 64604611) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
PubChem CID64604611
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C14H17NO5S/c16-13(15-9-11(10-15)8-14(17)18)6-7-21(19,20)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18)
InChIKeyOALHNOIKJCCNRR-UHFFFAOYSA-N
XLogP0.78
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid (CID 64604611) is 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid?
The InChIKey is OALHNOIKJCCNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c16-13(15-9-11(10-15)8-14(17)18)6-7-21(19,20)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18).
What are the key properties of 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid?
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid has a molecular weight of 311.36 g/mol, XLogP of 0.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).