2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid

C11H13N3O7S3 — CID 23568069

IUPAC2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid
SMILESCc1cc(NS(C)(=O)=O)n(-c2cc(SOOO)ccc2S(=O)O)n1
InChIInChI=1S/C11H13N3O7S3/c1-7-5-11(13-24(2,18)19)14(12-7)9-6-8(22-21-20-15)3-4-10(9)23(16)17/h3-6,13,15H,1-2H3,(H,16,17)
InChIKeyXFZNGFJLWSIPEI-UHFFFAOYSA-N
MW395.44 g/mol
LogP1.56
Rot. Bonds7

About 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid

2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid (PubChem CID 23568069) has the molecular formula C11H13N3O7S3 and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid.

Molecular Properties

Compound Name2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid
PubChem CID23568069
Molecular FormulaC11H13N3O7S3
Molecular Weight395.44 g/mol
Exact Mass394.99
IUPAC Name2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid
SMILESCc1cc(NS(C)(=O)=O)n(-c2cc(SOOO)ccc2S(=O)O)n1
InChIInChI=1S/C11H13N3O7S3/c1-7-5-11(13-24(2,18)19)14(12-7)9-6-8(22-21-20-15)3-4-10(9)23(16)17/h3-6,13,15H,1-2H3,(H,16,17)
InChIKeyXFZNGFJLWSIPEI-UHFFFAOYSA-N
XLogP1.56
TPSA139.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid?
The IUPAC name of 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid (CID 23568069) is 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid.
What is the SMILES notation for 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid?
The canonical SMILES for 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid is Cc1cc(NS(C)(=O)=O)n(-c2cc(SOOO)ccc2S(=O)O)n1.
What is the InChIKey of 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid?
The InChIKey is XFZNGFJLWSIPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O7S3/c1-7-5-11(13-24(2,18)19)14(12-7)9-6-8(22-21-20-15)3-4-10(9)23(16)17/h3-6,13,15H,1-2H3,(H,16,17).
What are the key properties of 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid?
2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid has a molecular weight of 395.44 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methanesulfonamido)-3-methylpyrazol-1-yl]-4-(trioxidanylsulfanyl)benzenesulfinic acid is sourced from PubChem (CID 23568069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).