4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

C29H34F3N5O9S2 — CID 11629078

IUPAC4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C27H33N5O7S2.C2HF3O2/c1-5-38-22-16-19(12-15-21(22)39-17(2)3)25(30-20-13-10-18(11-14-20)26(28)29)27(33)31-32-41(36,37)24-9-7-6-8-23(24)40(4,34)35;3-2(4,5)1(6)7/h6-17,25,30,32H,5H2,1-4H3,(H3,28,29)(H,31,33);(H,6,7)
InChIKeyWFLIMNCUYQRWID-UHFFFAOYSA-N
MW717.75 g/mol
LogP3.36
Rot. Bonds13

About 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid

4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 11629078) has the molecular formula C29H34F3N5O9S2 and a molecular weight of 717.75 g/mol. Its IUPAC name is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
PubChem CID11629078
Molecular FormulaC29H34F3N5O9S2
Molecular Weight717.75 g/mol
Exact Mass717.18
IUPAC Name4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccc(OC(C)C)c(OCC)c2)cc1
InChIInChI=1S/C27H33N5O7S2.C2HF3O2/c1-5-38-22-16-19(12-15-21(22)39-17(2)3)25(30-20-13-10-18(11-14-20)26(28)29)27(33)31-32-41(36,37)24-9-7-6-8-23(24)40(4,34)35;3-2(4,5)1(6)7/h6-17,25,30,32H,5H2,1-4H3,(H3,28,29)(H,31,33);(H,6,7)
InChIKeyWFLIMNCUYQRWID-UHFFFAOYSA-N
XLogP3.36
TPSA227.07 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.75
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid (CID 11629078) is 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(NC(C(=O)NNS(=O)(=O)c2ccccc2S(C)(=O)=O)c2ccc(OC(C)C)c(OCC)c2)cc1.
What is the InChIKey of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is WFLIMNCUYQRWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O7S2.C2HF3O2/c1-5-38-22-16-19(12-15-21(22)39-17(2)3)25(30-20-13-10-18(11-14-20)26(28)29)27(33)31-32-41(36,37)24-9-7-6-8-23(24)40(4,34)35;3-2(4,5)1(6)7/h6-17,25,30,32H,5H2,1-4H3,(H3,28,29)(H,31,33);(H,6,7).
What are the key properties of 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid?
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 717.75 g/mol, XLogP of 3.36, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(2-methylsulfonylphenyl)sulfonylhydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11629078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).