lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide

C11H12LiN3O6S2 — CID 58862757

IUPAClithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOO[O-])[nH]1.[Li+]
InChIInChI=1S/C11H13N3O6S2.Li/c1-22(17,18)13-10-6-11(15)14(12-10)7-8-4-2-3-5-9(8)21-20-19-16;/h2-6,12-13,16H,7H2,1H3;/q;+1/p-1
InChIKeyBDCSMOXLTWAVBA-UHFFFAOYSA-M
MW353.31 g/mol
LogP-3.17
Rot. Bonds7

About lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide

lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide (PubChem CID 58862757) has the molecular formula C11H12LiN3O6S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide.

Molecular Properties

Compound Namelithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
PubChem CID58862757
Molecular FormulaC11H12LiN3O6S2
Molecular Weight353.31 g/mol
Exact Mass353.03
IUPAC Namelithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOO[O-])[nH]1.[Li+]
InChIInChI=1S/C11H13N3O6S2.Li/c1-22(17,18)13-10-6-11(15)14(12-10)7-8-4-2-3-5-9(8)21-20-19-16;/h2-6,12-13,16H,7H2,1H3;/q;+1/p-1
InChIKeyBDCSMOXLTWAVBA-UHFFFAOYSA-M
XLogP-3.17
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.31
LogP ≤ 5-3.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(3-methyl-4-methylsulfonylphenyl)methyl]-1H-pyrazol-3-one
CID 20367181
5-amino-2-[(4-methyl-3-methylsulfonylphenyl)methyl]-1H-pyrazol-3-one
CID 20367261
potassium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
CID 23545062
N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
CID 23545063
2-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 88634187
2-[(5-cyano-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 139635485
2-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 139635487
potassium;molecular hydrogen;N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
CID 158540881

Frequently Asked Questions

What is the IUPAC name of lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
The IUPAC name of lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide (CID 58862757) is lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide.
What is the SMILES notation for lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
The canonical SMILES for lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOO[O-])[nH]1.[Li+].
What is the InChIKey of lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
The InChIKey is BDCSMOXLTWAVBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N3O6S2.Li/c1-22(17,18)13-10-6-11(15)14(12-10)7-8-4-2-3-5-9(8)21-20-19-16;/h2-6,12-13,16H,7H2,1H3;/q;+1/p-1.
What are the key properties of lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide?
lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide has a molecular weight of 353.31 g/mol, XLogP of -3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide is sourced from PubChem (CID 58862757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).