(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide

C33H46N4O5S — CID 143086755

IUPAC(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide
SMILESCCCCCCCCCCC/C=C\CCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(N)(=O)=O)c2)C(=O)C1
InChIInChI=1S/C33H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(38)35-31-26-33(39)37(36-31)27-23-24-29(30(25-27)43(34,40)41)42-28-20-17-16-18-21-28/h12-13,16-18,20-21,23-25H,2-11,14-15,19,22,26H2,1H3,(H2,34,40,41)(H,35,36,38)/b13-12-
InChIKeyFQOGBNBZXBUDAW-SEYXRHQNSA-N
MW610.82 g/mol
LogP7.33
Rot. Bonds19

About (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide

(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide (PubChem CID 143086755) has the molecular formula C33H46N4O5S and a molecular weight of 610.82 g/mol. Its IUPAC name is (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide.

Molecular Properties

Compound Name(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide
PubChem CID143086755
Molecular FormulaC33H46N4O5S
Molecular Weight610.82 g/mol
Exact Mass610.32
IUPAC Name(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide
SMILESCCCCCCCCCCC/C=C\CCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(N)(=O)=O)c2)C(=O)C1
InChIInChI=1S/C33H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(38)35-31-26-33(39)37(36-31)27-23-24-29(30(25-27)43(34,40)41)42-28-20-17-16-18-21-28/h12-13,16-18,20-21,23-25H,2-11,14-15,19,22,26H2,1H3,(H2,34,40,41)(H,35,36,38)/b13-12-
InChIKeyFQOGBNBZXBUDAW-SEYXRHQNSA-N
XLogP7.33
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.82
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[5-oxo-1-[4-phenoxy-3-(trihydroxy-λ4-sulfanyl)phenyl]-4H-pyrazol-3-yl]acetamide
CID 59102781
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
5-[(4E)-4-[(3,5-dimethyl-1H-pyrazol-4-yl)hydrazinylidene]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxopyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 135645986
5-[4-[(2-chloro-4-hydroxyphenyl)diazenyl]-3-[[4-(octadecanoylamino)phenyl]carbamoylamino]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 3089100
N-(2-phenoxyphenyl)decanamide
CID 4091110
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
5-[(4S)-3-heptadecyl-4-[(2-hydroxyphenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-2-phenoxybenzenesulfonic acid
CID 136715937
2-(3,4-dimethoxyphenyl)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341526
(Z)-N-(2-hydroxyphenyl)octadec-9-enamide
CID 52916764
(Z)-N-pyridin-2-yloctadec-9-enamide
CID 145189388
N-[(4Z)-4-[[4-hydroxy-3-(methylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]octadecanamide
CID 135996796

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide?
The IUPAC name of (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide (CID 143086755) is (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide.
What is the SMILES notation for (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide?
The canonical SMILES for (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide is CCCCCCCCCCC/C=C\CCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(N)(=O)=O)c2)C(=O)C1.
What is the InChIKey of (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide?
The InChIKey is FQOGBNBZXBUDAW-SEYXRHQNSA-N. The full InChI is InChI=1S/C33H46N4O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-32(38)35-31-26-33(39)37(36-31)27-23-24-29(30(25-27)43(34,40)41)42-28-20-17-16-18-21-28/h12-13,16-18,20-21,23-25H,2-11,14-15,19,22,26H2,1H3,(H2,34,40,41)(H,35,36,38)/b13-12-.
What are the key properties of (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide?
(Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide has a molecular weight of 610.82 g/mol, XLogP of 7.33, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[5-oxo-1-(4-phenoxy-3-sulfamoylphenyl)-4H-pyrazol-3-yl]octadec-6-enamide is sourced from PubChem (CID 143086755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).