4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide

C17H18N2O3S — CID 18758689

IUPAC4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-5-4-12-18-16(13)19-23(21,22)15-8-6-14(7-9-15)10-11-17(2,3)20/h4-9,12,20H,1-3H3,(H,18,19)
InChIKeyNRVWXOQIORBNPZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.31
Rot. Bonds3

About 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide

4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide (PubChem CID 18758689) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
PubChem CID18758689
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide
SMILESCc1cccnc1NS(=O)(=O)c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C17H18N2O3S/c1-13-5-4-12-18-16(13)19-23(21,22)15-8-6-14(7-9-15)10-11-17(2,3)20/h4-9,12,20H,1-3H3,(H,18,19)
InChIKeyNRVWXOQIORBNPZ-UHFFFAOYSA-N
XLogP2.31
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide (CID 18758689) is 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide is Cc1cccnc1NS(=O)(=O)c1ccc(C#CC(C)(C)O)cc1.
What is the InChIKey of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
The InChIKey is NRVWXOQIORBNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-13-5-4-12-18-16(13)19-23(21,22)15-8-6-14(7-9-15)10-11-17(2,3)20/h4-9,12,20H,1-3H3,(H,18,19).
What are the key properties of 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide?
4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide has a molecular weight of 330.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-methylbut-1-ynyl)-N-(3-methyl-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 18758689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).