(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide

C23H34FN4O5S+ — CID 145478407

IUPAC(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/OC1CCC(C)(O)C1)C(=O)Nc1cccc(F)c1)N1CC[NH+](S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C23H33FN4O5S/c1-16(2)34(31,32)28-11-9-27(10-12-28)20(15-25)21(33-19-7-8-23(3,30)14-19)22(29)26-18-6-4-5-17(24)13-18/h4-6,13,15-16,19,25,30H,7-12,14H2,1-3H3,(H,26,29)/p+1/b21-20-,25-15+
InChIKeyGDSSEXUFQGAIFV-QKALCNHZSA-O
MW497.61 g/mol
LogP0.88
Rot. Bonds8

About (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide

(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide (PubChem CID 145478407) has the molecular formula C23H34FN4O5S+ and a molecular weight of 497.61 g/mol. Its IUPAC name is (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide
PubChem CID145478407
Molecular FormulaC23H34FN4O5S+
Molecular Weight497.61 g/mol
Exact Mass497.22
IUPAC Name(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide
SMILES[H]/N=C/C(=C(/OC1CCC(C)(O)C1)C(=O)Nc1cccc(F)c1)N1CC[NH+](S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C23H33FN4O5S/c1-16(2)34(31,32)28-11-9-27(10-12-28)20(15-25)21(33-19-7-8-23(3,30)14-19)22(29)26-18-6-4-5-17(24)13-18/h4-6,13,15-16,19,25,30H,7-12,14H2,1-3H3,(H,26,29)/p+1/b21-20-,25-15+
InChIKeyGDSSEXUFQGAIFV-QKALCNHZSA-O
XLogP0.88
TPSA124.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[4-[(4-aminophenyl)methylsulfanyl]piperazin-4-ium-1-yl]-N-(3,5-difluorophenyl)-4-imino-2-[(1-methylcyclopropyl)methoxy]but-2-enamide
CID 145478798
(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
[3-[(Z)-3-[(3-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)oxy]-4-(3-hydroxyanilino)-1-imino-4-oxobut-2-en-2-yl]-1,3-diazetidin-1-yl]-propan-2-ylsulfanium
CID 163724840
(Z)-2-bromo-N-(4-fluorophenyl)-4-imino-3-(4-propan-2-ylsulfonylpiperazin-1-yl)but-2-enamide
CID 145478721
[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
N-(3-fluorophenyl)-4-(propan-2-ylsulfonylamino)cyclohexane-1-carboxamide
CID 20629868
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 9307165
(2R)-N-(3-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249280
N-(3-fluorophenyl)-2-[4-(thiophen-2-ylsulfonylamino)piperidin-1-yl]propanamide
CID 42929202
(2S)-N-(3-fluorophenyl)-2-methylsulfonylpropanamide
CID 51947115
(2R)-N-(3-fluorophenyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493373

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide?
The IUPAC name of (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide (CID 145478407) is (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide.
What is the SMILES notation for (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide?
The canonical SMILES for (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide is [H]/N=C/C(=C(/OC1CCC(C)(O)C1)C(=O)Nc1cccc(F)c1)N1CC[NH+](S(=O)(=O)C(C)C)CC1.
What is the InChIKey of (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide?
The InChIKey is GDSSEXUFQGAIFV-QKALCNHZSA-O. The full InChI is InChI=1S/C23H33FN4O5S/c1-16(2)34(31,32)28-11-9-27(10-12-28)20(15-25)21(33-19-7-8-23(3,30)14-19)22(29)26-18-6-4-5-17(24)13-18/h4-6,13,15-16,19,25,30H,7-12,14H2,1-3H3,(H,26,29)/p+1/b21-20-,25-15+.
What are the key properties of (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide?
(Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide has a molecular weight of 497.61 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-fluorophenyl)-2-(3-hydroxy-3-methylcyclopentyl)oxy-4-imino-3-(4-propan-2-ylsulfonylpiperazin-4-ium-1-yl)but-2-enamide is sourced from PubChem (CID 145478407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).