N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C24H17ClF3NO3S — CID 171380663

IUPACN-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C=CC=Cc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17ClF3NO3S/c25-20-11-5-17(6-12-20)3-1-2-4-23(30)18-7-13-21(14-8-18)29-33(31,32)22-15-9-19(10-16-22)24(26,27)28/h1-16,29H
InChIKeyXAAAPRQFILKAHH-UHFFFAOYSA-N
MW491.92 g/mol
LogP6.61
Rot. Bonds7

About N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 171380663) has the molecular formula C24H17ClF3NO3S and a molecular weight of 491.92 g/mol. Its IUPAC name is N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID171380663
Molecular FormulaC24H17ClF3NO3S
Molecular Weight491.92 g/mol
Exact Mass491.06
IUPAC NameN-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=C(C=CC=Cc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H17ClF3NO3S/c25-20-11-5-17(6-12-20)3-1-2-4-23(30)18-7-13-21(14-8-18)29-33(31,32)22-15-9-19(10-16-22)24(26,27)28/h1-16,29H
InChIKeyXAAAPRQFILKAHH-UHFFFAOYSA-N
XLogP6.61
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.92
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-[[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]benzamide
CID 2730887
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 67019619
N-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528764
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]phenyl]-4-chlorobenzenesulfonamide
CID 169494312
4-[(4-chlorophenyl)sulfamoyl]benzamide
CID 27187051
1-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenyl]-3-(4-chlorophenyl)sulfonylurea
CID 16734964
N-[4-(2-sulfanylacetyl)phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11462996
4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 7062536
(E)-3-(4-chlorophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 17071391
1-(4-chlorophenyl)sulfonyl-3-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenyl]urea
CID 16734957
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 26667215

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 171380663) is N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is O=C(C=CC=Cc1ccc(Cl)cc1)c1ccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XAAAPRQFILKAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3NO3S/c25-20-11-5-17(6-12-20)3-1-2-4-23(30)18-7-13-21(14-8-18)29-33(31,32)22-15-9-19(10-16-22)24(26,27)28/h1-16,29H.
What are the key properties of N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 491.92 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(4-chlorophenyl)penta-2,4-dienoyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 171380663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).