3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid

C14H12F2IN3O4S — CID 141326688

IUPAC3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1I
InChIInChI=1S/C14H12F2IN3O4S/c15-11(16)7-20(13-12(14(21)22)18-5-6-19-13)25(23,24)8-9-3-1-2-4-10(9)17/h1-6,11H,7-8H2,(H,21,22)
InChIKeyDLCQOPNUBAEQFX-UHFFFAOYSA-N
MW483.23 g/mol
LogP2.38
Rot. Bonds7

About 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid

3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid (PubChem CID 141326688) has the molecular formula C14H12F2IN3O4S and a molecular weight of 483.23 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid
PubChem CID141326688
Molecular FormulaC14H12F2IN3O4S
Molecular Weight483.23 g/mol
Exact Mass482.96
IUPAC Name3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1I
InChIInChI=1S/C14H12F2IN3O4S/c15-11(16)7-20(13-12(14(21)22)18-5-6-19-13)25(23,24)8-9-3-1-2-4-10(9)17/h1-6,11H,7-8H2,(H,21,22)
InChIKeyDLCQOPNUBAEQFX-UHFFFAOYSA-N
XLogP2.38
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic 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 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid (CID 141326688) is 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1N(CC(F)F)S(=O)(=O)Cc1ccccc1I.
What is the InChIKey of 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid?
The InChIKey is DLCQOPNUBAEQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2IN3O4S/c15-11(16)7-20(13-12(14(21)22)18-5-6-19-13)25(23,24)8-9-3-1-2-4-10(9)17/h1-6,11H,7-8H2,(H,21,22).
What are the key properties of 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid?
3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid has a molecular weight of 483.23 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl-[(2-iodophenyl)methylsulfonyl]amino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 141326688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).