N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide

C21H20N2O2S — CID 142766628

IUPACN-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide
SMILESCC(C)C#CN(Cc1ccnc2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-17(2)13-15-23(26(24,25)19-8-4-3-5-9-19)16-18-12-14-22-21-11-7-6-10-20(18)21/h3-12,14,17H,16H2,1-2H3
InChIKeyABQPJLDOVVRANH-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.04
Rot. Bonds4

About N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide

N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide (PubChem CID 142766628) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide
PubChem CID142766628
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC NameN-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide
SMILESCC(C)C#CN(Cc1ccnc2ccccc12)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H20N2O2S/c1-17(2)13-15-23(26(24,25)19-8-4-3-5-9-19)16-18-12-14-22-21-11-7-6-10-20(18)21/h3-12,14,17H,16H2,1-2H3
InChIKeyABQPJLDOVVRANH-UHFFFAOYSA-N
XLogP4.04
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide?
The IUPAC name of N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide (CID 142766628) is N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide is CC(C)C#CN(Cc1ccnc2ccccc12)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide?
The InChIKey is ABQPJLDOVVRANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-17(2)13-15-23(26(24,25)19-8-4-3-5-9-19)16-18-12-14-22-21-11-7-6-10-20(18)21/h3-12,14,17H,16H2,1-2H3.
What are the key properties of N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide?
N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide has a molecular weight of 364.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-1-ynyl)-N-(quinolin-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 142766628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).