N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide

C22H18FNO2S — CID 23649829

IUPACN-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FNO2S/c1-17-7-14-21(15-8-17)27(25,26)24-22(19-10-12-20(23)13-11-19)16-9-18-5-3-2-4-6-18/h2-8,10-15,22,24H,1H3
InChIKeySYAIIQJCJDVGSQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.21
Rot. Bonds4

About N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide

N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide (PubChem CID 23649829) has the molecular formula C22H18FNO2S and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
PubChem CID23649829
Molecular FormulaC22H18FNO2S
Molecular Weight379.46 g/mol
Exact Mass379.10
IUPAC NameN-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(C#Cc2ccccc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H18FNO2S/c1-17-7-14-21(15-8-17)27(25,26)24-22(19-10-12-20(23)13-11-19)16-9-18-5-3-2-4-6-18/h2-8,10-15,22,24H,1H3
InChIKeySYAIIQJCJDVGSQ-UHFFFAOYSA-N
XLogP4.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1,3-diphenylprop-2-ynyl]-4-methoxybenzenesulfonamide
CID 102410740
N-[cyano(phenyl)methyl]-4-fluorobenzenesulfonamide
CID 3876114
N-(6,6-dimethyl-1-phenylhepta-1,4-diyn-3-yl)-4-methylbenzenesulfonamide
CID 141489784
N-[(1S)-1,5-diphenylpent-2-ynyl]-4-methylbenzenesulfonamide
CID 102410746
N-[1-(4-chlorophenyl)-2,2-difluoro-4-phenylbut-3-ynyl]-4-methylbenzenesulfonamide
CID 101486861
4-fluoro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
CID 171777388
N-[(1S,2S)-1-(4-fluorophenyl)-3-oxo-2,3-diphenylpropyl]-4-methylbenzenesulfonamide
CID 135064335
N-[(1S)-5-(cyclohexen-1-yl)-1-phenylpenta-2,4-diynyl]-4-methylbenzenesulfonamide
CID 102313854
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
4-fluoro-N-[4-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 1472868

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide (CID 23649829) is N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(C#Cc2ccccc2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
The InChIKey is SYAIIQJCJDVGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO2S/c1-17-7-14-21(15-8-17)27(25,26)24-22(19-10-12-20(23)13-11-19)16-9-18-5-3-2-4-6-18/h2-8,10-15,22,24H,1H3.
What are the key properties of N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide?
N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide has a molecular weight of 379.46 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3-phenylprop-2-ynyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 23649829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).