N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide

C22H20F3N3O4S — CID 55586386

IUPACN-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-2-11-26-33(31,32)19-9-5-17(6-10-19)21(30)28-14-12-27(13-15-28)20(29)16-3-7-18(8-4-16)22(23,24)25/h1,3-10,26H,11-15H2
InChIKeyLPKZEBHXFZNKFP-UHFFFAOYSA-N
MW479.48 g/mol
LogP2.22
Rot. Bonds5

About N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide

N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 55586386) has the molecular formula C22H20F3N3O4S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID55586386
Molecular FormulaC22H20F3N3O4S
Molecular Weight479.48 g/mol
Exact Mass479.11
IUPAC NameN-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H20F3N3O4S/c1-2-11-26-33(31,32)19-9-5-17(6-10-19)21(30)28-14-12-27(13-15-28)20(29)16-3-7-18(8-4-16)22(23,24)25/h1,3-10,26H,11-15H2
InChIKeyLPKZEBHXFZNKFP-UHFFFAOYSA-N
XLogP2.22
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
CID 17466659
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46678541
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55957916
4-(prop-2-ynylsulfamoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 33322312
ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51298052
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55491399
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
4-ethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567273
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
N-cyclopropyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 17482943
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide (CID 55586386) is N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is LPKZEBHXFZNKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S/c1-2-11-26-33(31,32)19-9-5-17(6-10-19)21(30)28-14-12-27(13-15-28)20(29)16-3-7-18(8-4-16)22(23,24)25/h1,3-10,26H,11-15H2.
What are the key properties of N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide?
N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 479.48 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55586386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).