(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide

C17H22BrFN4O3S — CID 145478721

IUPAC(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/Br)C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C17H22BrFN4O3S/c1-12(2)27(25,26)23-9-7-22(8-10-23)15(11-20)16(18)17(24)21-14-5-3-13(19)4-6-14/h3-6,11-12,20H,7-10H2,1-2H3,(H,21,24)/b16-15-,20-11+
InChIKeyFTALICYZTLFAGU-KMXXZUHISA-N
MW461.36 g/mol
LogP2.38
Rot. Bonds6

About (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide

(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide (PubChem CID 145478721) has the molecular formula C17H22BrFN4O3S and a molecular weight of 461.36 g/mol. Its IUPAC name is (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
PubChem CID145478721
Molecular FormulaC17H22BrFN4O3S
Molecular Weight461.36 g/mol
Exact Mass460.06
IUPAC Name(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/Br)C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C17H22BrFN4O3S/c1-12(2)27(25,26)23-9-7-22(8-10-23)15(11-20)16(18)17(24)21-14-5-3-13(19)4-6-14/h3-6,11-12,20H,7-10H2,1-2H3,(H,21,24)/b16-15-,20-11+
InChIKeyFTALICYZTLFAGU-KMXXZUHISA-N
XLogP2.38
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-3-[4-(4-fluorophenyl)phenoxy]-1-imino-4-(4-methylanilino)-4-oxobut-2-en-2-yl]piperazine-1-carboxamide
CID 142829916
[1-[(Z)-3-chloro-4-(3,5-difluoroanilino)-1-imino-4-oxobut-2-en-2-yl]-4-propan-2-ylsulfonylpiperazin-2-yl]methyl propane-2-sulfonate
CID 88858002
2-chloro-N-(3,5-difluorophenyl)-4-imino-3-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 123487427
N-(4-bromophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 4824621
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
(Z)-N-(3,5-difluorophenyl)-2-[[(1S,2S)-2-(hydroxymethyl)cyclopropyl]methoxy]-4-imino-3-(4-methylpiperazin-1-yl)but-2-enamide
CID 88857944
(Z)-2-cyano-N-(4-fluorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)prop-2-enamide
CID 108852104
N-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 6467928
(2S)-N-(4-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8512740
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377
(Z)-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]-3-[4-[(4-pyridin-4-ylphenyl)methylsulfonyl]piperazin-1-yl]but-2-enamide
CID 88857961
N-(4-fluorophenyl)-2-[(4-fluorophenyl)methylidene]-4-methyl-3-oxopentanamide
CID 87895075

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide?
The IUPAC name of (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide (CID 145478721) is (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide.
What is the SMILES notation for (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide?
The canonical SMILES for (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide is [H]/N=C/C(=C(/Br)C(=O)Nc1ccc(F)cc1)N1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide?
The InChIKey is FTALICYZTLFAGU-KMXXZUHISA-N. The full InChI is InChI=1S/C17H22BrFN4O3S/c1-12(2)27(25,26)23-9-7-22(8-10-23)15(11-20)16(18)17(24)21-14-5-3-13(19)4-6-14/h3-6,11-12,20H,7-10H2,1-2H3,(H,21,24)/b16-15-,20-11+.
What are the key properties of (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide?
(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide has a molecular weight of 461.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide is sourced from PubChem (CID 145478721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).