2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid

C8H14N4O6S2 — CID 115457762

IUPAC2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C8H14N4O6S2/c1-19(15,16)2-3-20(17,18)9-4-7-5-12(11-10-7)6-8(13)14/h5,9H,2-4,6H2,1H3,(H,13,14)
InChIKeyMMFCYSWROJAWIE-UHFFFAOYSA-N
MW326.36 g/mol
LogP-2.17
Rot. Bonds8

About 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid

2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid (PubChem CID 115457762) has the molecular formula C8H14N4O6S2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid
PubChem CID115457762
Molecular FormulaC8H14N4O6S2
Molecular Weight326.36 g/mol
Exact Mass326.04
IUPAC Name2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1cn(CC(=O)O)nn1
InChIInChI=1S/C8H14N4O6S2/c1-19(15,16)2-3-20(17,18)9-4-7-5-12(11-10-7)6-8(13)14/h5,9H,2-4,6H2,1H3,(H,13,14)
InChIKeyMMFCYSWROJAWIE-UHFFFAOYSA-N
XLogP-2.17
TPSA148.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 5-2.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]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-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid (CID 115457762) is 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid is CS(=O)(=O)CCS(=O)(=O)NCc1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid?
The InChIKey is MMFCYSWROJAWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O6S2/c1-19(15,16)2-3-20(17,18)9-4-7-5-12(11-10-7)6-8(13)14/h5,9H,2-4,6H2,1H3,(H,13,14).
What are the key properties of 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid?
2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid has a molecular weight of 326.36 g/mol, XLogP of -2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylsulfonylethylsulfonylamino)methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115457762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).