(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide

C20H22FN3O3S — CID 60616105

IUPAC(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22FN3O3S/c21-19-9-6-17(7-10-19)8-11-20(25)22-28(26,27)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,22,25)/b11-8+
InChIKeyPEXRPLASPYESNC-DHZHZOJOSA-N
MW403.48 g/mol
LogP2.02
Rot. Bonds6

About (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide

(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 60616105) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
PubChem CID60616105
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H22FN3O3S/c21-19-9-6-17(7-10-19)8-11-20(25)22-28(26,27)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,22,25)/b11-8+
InChIKeyPEXRPLASPYESNC-DHZHZOJOSA-N
XLogP2.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.02
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

5-(4-benzylpiperazin-1-yl)-1-(4-fluorophenyl)pent-1-en-3-one
CID 69248140
(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 91415753
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
(E)-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2677829
(E)-N-benzylsulfonyl-3-[4-[[4-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 148741721
(E)-N-(benzenesulfonyl)-3-[4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]phenyl]prop-2-enamide;dihydrochloride
CID 129098226
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-3-(4-fluorophenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 30885116

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide (CID 60616105) is (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NS(=O)(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is PEXRPLASPYESNC-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c21-19-9-6-17(7-10-19)8-11-20(25)22-28(26,27)24-14-12-23(13-15-24)16-18-4-2-1-3-5-18/h1-11H,12-16H2,(H,22,25)/b11-8+.
What are the key properties of (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 60616105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).