4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

C26H30FN5O5S — CID 59495390

IUPAC4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccc2)c2cc(OCC)c(OC(C)C)cc2F)cc1
InChIInChI=1S/C26H30FN5O5S/c1-4-36-22-14-20(21(27)15-23(22)37-16(2)3)24(30-18-12-10-17(11-13-18)25(28)29)26(33)31-32-38(34,35)19-8-6-5-7-9-19/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33)
InChIKeyYIYRGLNZUYWVFA-UHFFFAOYSA-N
MW543.62 g/mol
LogP3.46
Rot. Bonds12

About 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide

4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (PubChem CID 59495390) has the molecular formula C26H30FN5O5S and a molecular weight of 543.62 g/mol. Its IUPAC name is 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
PubChem CID59495390
Molecular FormulaC26H30FN5O5S
Molecular Weight543.62 g/mol
Exact Mass543.20
IUPAC Name4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccc2)c2cc(OCC)c(OC(C)C)cc2F)cc1
InChIInChI=1S/C26H30FN5O5S/c1-4-36-22-14-20(21(27)15-23(22)37-16(2)3)24(30-18-12-10-17(11-13-18)25(28)29)26(33)31-32-38(34,35)19-8-6-5-7-9-19/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33)
InChIKeyYIYRGLNZUYWVFA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide (CID 59495390) is 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccc2)c2cc(OCC)c(OC(C)C)cc2F)cc1.
What is the InChIKey of 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
The InChIKey is YIYRGLNZUYWVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O5S/c1-4-36-22-14-20(21(27)15-23(22)37-16(2)3)24(30-18-12-10-17(11-13-18)25(28)29)26(33)31-32-38(34,35)19-8-6-5-7-9-19/h5-16,24,30,32H,4H2,1-3H3,(H3,28,29)(H,31,33).
What are the key properties of 4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide?
4-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-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-[[2-[2-(benzenesulfonyl)hydrazinyl]-1-(5-ethoxy-2-fluoro-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide is sourced from PubChem (CID 59495390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).