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

C21H25N3O3S — CID 52938044

IUPACN-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-21(25)22-19-8-10-20(11-9-19)28(26,27)24-16-14-23(15-17-24)13-12-18-6-4-3-5-7-18/h2-11H,1,12-17H2,(H,22,25)
InChIKeyVZEWLKVACQIHRF-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.36
Rot. Bonds7

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

N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 52938044) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID52938044
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-21(25)22-19-8-10-20(11-9-19)28(26,27)24-16-14-23(15-17-24)13-12-18-6-4-3-5-7-18/h2-11H,1,12-17H2,(H,22,25)
InChIKeyVZEWLKVACQIHRF-UHFFFAOYSA-N
XLogP2.36
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.36
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-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 67196353
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
N-[4-(4-aminopiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 52938413
N-[3-[4-(2-phenylacetyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 52938799
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
methyl 1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidine-4-carboxylate
CID 67192747
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
CID 67192617
benzyl 2,6-dimethyl-4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938410
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393646
N-(4-morpholin-4-ylsulfonylphenyl)-3-phenylpropanamide
CID 1164401
benzyl N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
CID 140601029

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide (CID 52938044) is N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is VZEWLKVACQIHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-21(25)22-19-8-10-20(11-9-19)28(26,27)24-16-14-23(15-17-24)13-12-18-6-4-3-5-7-18/h2-11H,1,12-17H2,(H,22,25).
What are the key properties of N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide?
N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-phenylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 52938044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).