4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

C26H30FN5O5S — CID 59495460

IUPAC4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C26H30FN5O5S/c1-4-36-23-15-18(7-14-22(23)37-16(2)3)24(30-20-10-5-17(6-11-20)25(28)29)26(33)31-32-38(34,35)21-12-8-19(27)9-13-21/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33)
InChIKeyURVBJKCOXXBTNJ-UHFFFAOYSA-N
MW543.62 g/mol
LogP3.46
Rot. Bonds12

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495460) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
PubChem CID59495460
Molecular FormulaC26H30FN5O5S
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C26H30FN5O5S/c1-4-36-23-15-18(7-14-22(23)37-16(2)3)24(30-20-10-5-17(6-11-20)25(28)29)26(33)31-32-38(34,35)21-12-8-19(27)9-13-21/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33)
InChIKeyURVBJKCOXXBTNJ-UHFFFAOYSA-N
XLogP3.46
TPSA155.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide (CID 59495460) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccc(F)cc2)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
The InChIKey is URVBJKCOXXBTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-4-36-23-15-18(7-14-22(23)37-16(2)3)24(30-20-10-5-17(6-11-20)25(28)29)26(33)31-32-38(34,35)21-12-8-19(27)9-13-21/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33).
What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide?
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide has a molecular weight of 543.62 g/mol, XLogP of 3.46, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(4-fluorophenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).