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

C11H13N3O6S2 — CID 23545063

IUPACN-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOOO)[nH]1
InChIInChI=1S/C11H13N3O6S2/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
InChIKeyFCMTYUASMSNJCX-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.02
Rot. Bonds7

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

N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide (PubChem CID 23545063) has the molecular formula C11H13N3O6S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
PubChem CID23545063
Molecular FormulaC11H13N3O6S2
Molecular Weight347.37 g/mol
Exact Mass347.02
IUPAC NameN-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOOO)[nH]1
InChIInChI=1S/C11H13N3O6S2/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
InChIKeyFCMTYUASMSNJCX-UHFFFAOYSA-N
XLogP1.02
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.02
H-Bond Donors ≤ 53
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

2-[[3-oxo-5-(trifluoromethyl)-1H-pyrazol-2-yl]methyl]benzenesulfonic acid
CID 139635488
4-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 19994037
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
3-[(3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 23318244
potassium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
CID 23545062
lithium N-[2-[(2-oxidoperoxysulfanylphenyl)methyl]-3-oxo-1H-pyrazol-5-yl]methanesulfonamide
CID 58862757
3-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142689
4-[(5-methyl-3-oxo-1H-pyrazol-2-yl)methyl]benzenesulfonic acid
CID 87142698
4-[3-oxo-2-(2-sulfoethyl)-1H-pyrazol-5-yl]benzenesulfonic acid
CID 87216104
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

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide?
The IUPAC name of N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide (CID 23545063) is N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide is CS(=O)(=O)Nc1cc(=O)n(Cc2ccccc2SOOO)[nH]1.
What is the InChIKey of N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide?
The InChIKey is FCMTYUASMSNJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S2/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.
What are the key properties of N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide?
N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide has a molecular weight of 347.37 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-2-[[2-(trioxidanylsulfanyl)phenyl]methyl]-1H-pyrazol-5-yl]methanesulfonamide is sourced from PubChem (CID 23545063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).