2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid

C13H14N2O4S — CID 65442535

IUPAC2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ncccc1CS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H14N2O4S/c14-7-11-10(2-1-5-15-11)8-20(18,19)9-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8-9H2,(H,16,17)
InChIKeySWLDXMVQZXOSDN-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.12
Rot. Bonds6

About 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid

2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65442535) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65442535
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid
SMILESN#Cc1ncccc1CS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C13H14N2O4S/c14-7-11-10(2-1-5-15-11)8-20(18,19)9-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8-9H2,(H,16,17)
InChIKeySWLDXMVQZXOSDN-UHFFFAOYSA-N
XLogP1.12
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid (CID 65442535) is 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid is N#Cc1ncccc1CS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is SWLDXMVQZXOSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-7-11-10(2-1-5-15-11)8-20(18,19)9-13(3-4-13)6-12(16)17/h1-2,5H,3-4,6,8-9H2,(H,16,17).
What are the key properties of 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 294.33 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-3-pyridinyl)methylsulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).