N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide

C7H14N4O4S2 — CID 79530161

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1cn[nH]c1N
InChIInChI=1S/C7H14N4O4S2/c1-16(12,13)2-3-17(14,15)10-5-6-4-9-11-7(6)8/h4,10H,2-3,5H2,1H3,(H3,8,9,11)
InChIKeyQAGLKAIBLNACSO-UHFFFAOYSA-N
MW282.35 g/mol
LogP-1.54
Rot. Bonds6

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide (PubChem CID 79530161) has the molecular formula C7H14N4O4S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide
PubChem CID79530161
Molecular FormulaC7H14N4O4S2
Molecular Weight282.35 g/mol
Exact Mass282.05
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide
SMILESCS(=O)(=O)CCS(=O)(=O)NCc1cn[nH]c1N
InChIInChI=1S/C7H14N4O4S2/c1-16(12,13)2-3-17(14,15)10-5-6-4-9-11-7(6)8/h4,10H,2-3,5H2,1H3,(H3,8,9,11)
InChIKeyQAGLKAIBLNACSO-UHFFFAOYSA-N
XLogP-1.54
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide (CID 79530161) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide is CS(=O)(=O)CCS(=O)(=O)NCc1cn[nH]c1N.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide?
The InChIKey is QAGLKAIBLNACSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O4S2/c1-16(12,13)2-3-17(14,15)10-5-6-4-9-11-7(6)8/h4,10H,2-3,5H2,1H3,(H3,8,9,11).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide has a molecular weight of 282.35 g/mol, XLogP of -1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-2-methylsulfonylethanesulfonamide is sourced from PubChem (CID 79530161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).