N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

C22H24FNO3S — CID 135079644

IUPACN-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(CC#CC(O)c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24FNO3S/c1-17(2)14-16-24(28(26,27)19-12-10-18(3)11-13-19)15-6-9-22(25)20-7-4-5-8-21(20)23/h4-5,7-8,10-14,22,25H,15-16H2,1-3H3
InChIKeyLAQKLJKDBGGANO-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.83
Rot. Bonds6

About N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 135079644) has the molecular formula C22H24FNO3S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID135079644
Molecular FormulaC22H24FNO3S
Molecular Weight401.50 g/mol
Exact Mass401.15
IUPAC NameN-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(CC#CC(O)c1ccccc1F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24FNO3S/c1-17(2)14-16-24(28(26,27)19-12-10-18(3)11-13-19)15-6-9-22(25)20-7-4-5-8-21(20)23/h4-5,7-8,10-14,22,25H,15-16H2,1-3H3
InChIKeyLAQKLJKDBGGANO-UHFFFAOYSA-N
XLogP3.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 135079644) is N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCN(CC#CC(O)c1ccccc1F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is LAQKLJKDBGGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3S/c1-17(2)14-16-24(28(26,27)19-12-10-18(3)11-13-19)15-6-9-22(25)20-7-4-5-8-21(20)23/h4-5,7-8,10-14,22,25H,15-16H2,1-3H3.
What are the key properties of N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 401.50 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-4-hydroxybut-2-ynyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 135079644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).