5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide

C14H15N3O3S — CID 60845811

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)Nc1ccn(C)n1
InChIInChI=1S/C14H15N3O3S/c1-11-5-6-12(4-3-9-18)10-13(11)21(19,20)16-14-7-8-17(2)15-14/h5-8,10,18H,9H2,1-2H3,(H,15,16)
InChIKeyQPJUPCXOMNHVHZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.87
Rot. Bonds3

About 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide (PubChem CID 60845811) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
PubChem CID60845811
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide
SMILESCc1ccc(C#CCO)cc1S(=O)(=O)Nc1ccn(C)n1
InChIInChI=1S/C14H15N3O3S/c1-11-5-6-12(4-3-9-18)10-13(11)21(19,20)16-14-7-8-17(2)15-14/h5-8,10,18H,9H2,1-2H3,(H,15,16)
InChIKeyQPJUPCXOMNHVHZ-UHFFFAOYSA-N
XLogP0.87
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide (CID 60845811) is 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide is Cc1ccc(C#CCO)cc1S(=O)(=O)Nc1ccn(C)n1.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
The InChIKey is QPJUPCXOMNHVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-11-5-6-12(4-3-9-18)10-13(11)21(19,20)16-14-7-8-17(2)15-14/h5-8,10,18H,9H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide has a molecular weight of 305.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(1-methylpyrazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 60845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).