4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide

C22H16ClFN2O3S — CID 55509893

IUPAC4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H16ClFN2O3S/c23-20-15-19(12-13-21(20)24)30(28,29)26-18-10-8-17(9-11-18)22(27)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15,26H,14H2,(H,25,27)
InChIKeyJLFPAQOIRFEMMC-UHFFFAOYSA-N
MW442.90 g/mol
LogP4.06
Rot. Bonds5

About 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide

4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide (PubChem CID 55509893) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide
PubChem CID55509893
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide
SMILESO=C(NCC#Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H16ClFN2O3S/c23-20-15-19(12-13-21(20)24)30(28,29)26-18-10-8-17(9-11-18)22(27)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15,26H,14H2,(H,25,27)
InChIKeyJLFPAQOIRFEMMC-UHFFFAOYSA-N
XLogP4.06
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chlorophenyl)sulfamoyl]-N-(3-phenylprop-2-ynyl)benzamide
CID 24615549
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(2-phenylethyl)benzamide
CID 43000805
4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 39265859
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-methoxypropyl)benzamide
CID 26593242
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-pentan-2-ylbenzamide
CID 46538107
4-(difluoromethylsulfonyl)-N-(3-phenylprop-2-ynyl)benzamide
CID 51326569
methyl 4-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]benzoate
CID 43000828
N-(4-chloro-2-fluorophenyl)-4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzamide
CID 26696432
6-[(4-fluorophenyl)sulfamoyl]-2-oxo-N-(3-phenylprop-2-ynyl)-1H-quinoline-4-carboxamide
CID 55510277
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]benzamide
CID 46552974
2-chloro-5-[[4-[(3-chloro-4-fluorophenyl)sulfonylamino]benzoyl]amino]-N-methylbenzamide
CID 55990230
N-[(2,4-dichlorophenyl)methyl]-4-[(3,4-difluorophenyl)sulfonylamino]benzamide
CID 4617955

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide (CID 55509893) is 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide is O=C(NCC#Cc1ccccc1)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide?
The InChIKey is JLFPAQOIRFEMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c23-20-15-19(12-13-21(20)24)30(28,29)26-18-10-8-17(9-11-18)22(27)25-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-13,15,26H,14H2,(H,25,27).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide?
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide has a molecular weight of 442.90 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-(3-phenylprop-2-ynyl)benzamide is sourced from PubChem (CID 55509893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).