N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

C22H25N3O4S — CID 56954220

IUPACN-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-21(26)23-19-9-11-20(12-10-19)30(28,29)25-16-14-24(15-17-25)22(27)13-8-18-6-4-3-5-7-18/h2-7,9-12H,1,8,13-17H2,(H,23,26)
InChIKeyQLXWMPCZCUDTNR-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.28
Rot. Bonds7

About N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide

N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 56954220) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID56954220
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-21(26)23-19-9-11-20(12-10-19)30(28,29)25-16-14-24(15-17-25)22(27)13-8-18-6-4-3-5-7-18/h2-7,9-12H,1,8,13-17H2,(H,23,26)
InChIKeyQLXWMPCZCUDTNR-UHFFFAOYSA-N
XLogP2.28
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Sulfamoyl-phenyl)-benzamide
CID 721954
2-phenyl-N-(4-sulfamoylphenyl)acetamide
CID 729977
N-(4-{[2-(4-sulfamoylphenyl)ethyl]sulfamoyl}phenyl)acetamide
CID 1977749
N-Benzyl-N-butyl-4-(N-phenylsulfamoyl)benzamide
CID 137796294
USP30 inhibitor 18
CID 142474792
N-(4-methylphenyl)-3-(piperidin-1-ylcarbonyl)benzenesulfonamide
CID 2361079
N-(4-{[(3-phenylpropyl)amino]sulfonyl}phenyl)acetamide
CID 2164921
N-cyclohexyl-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3647908
N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 2811587
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
N-(4-(((1-Methylethyl)(phenylmethyl)amino)sulfonyl)phenyl)acetamide
CID 669165
N-[4-(3,4-dihydro-1(2H)-quinolinylsulfonyl)phenyl]acetamide
CID 720097

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 56954220) is N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is QLXWMPCZCUDTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-21(26)23-19-9-11-20(12-10-19)30(28,29)25-16-14-24(15-17-25)22(27)13-8-18-6-4-3-5-7-18/h2-7,9-12H,1,8,13-17H2,(H,23,26).
What are the key properties of N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 427.53 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-phenylpropanoyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 56954220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).