5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide

C17H16FN3O5S — CID 47035309

IUPAC5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(/C=C/C(=O)NNC(=O)c2ccccc2F)cc1S(N)(=O)=O
InChIInChI=1S/C17H16FN3O5S/c1-26-14-8-6-11(10-15(14)27(19,24)25)7-9-16(22)20-21-17(23)12-4-2-3-5-13(12)18/h2-10H,1H3,(H,20,22)(H,21,23)(H2,19,24,25)/b9-7+
InChIKeyMTRFDCJGDKAPSR-VQHVLOKHSA-N
MW393.40 g/mol
LogP0.96
Rot. Bonds5

About 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide

5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide (PubChem CID 47035309) has the molecular formula C17H16FN3O5S and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide
PubChem CID47035309
Molecular FormulaC17H16FN3O5S
Molecular Weight393.40 g/mol
Exact Mass393.08
IUPAC Name5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide
SMILESCOc1ccc(/C=C/C(=O)NNC(=O)c2ccccc2F)cc1S(N)(=O)=O
InChIInChI=1S/C17H16FN3O5S/c1-26-14-8-6-11(10-15(14)27(19,24)25)7-9-16(22)20-21-17(23)12-4-2-3-5-13(12)18/h2-10H,1H3,(H,20,22)(H,21,23)(H2,19,24,25)/b9-7+
InChIKeyMTRFDCJGDKAPSR-VQHVLOKHSA-N
XLogP0.96
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 9084759
5-chloro-N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 9278532
N'-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 923611
3-(2-fluorophenyl)-N-(4-methoxy-3-sulfamoylphenyl)but-2-enamide
CID 76869379
N'-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-2-fluorobenzohydrazide
CID 9402292
(E)-3-(3-methoxyphenyl)-N-(4-methoxy-3-sulfamoylphenyl)prop-2-enamide
CID 24634483
N'-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2-fluorobenzohydrazide
CID 27658205
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813
N'-[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 9297287
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxy]prop-2-enamide
CID 82723472
5-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 24636069
N-(4-methoxy-3-sulfamoylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 78611118

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide (CID 47035309) is 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide is COc1ccc(/C=C/C(=O)NNC(=O)c2ccccc2F)cc1S(N)(=O)=O.
What is the InChIKey of 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide?
The InChIKey is MTRFDCJGDKAPSR-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16FN3O5S/c1-26-14-8-6-11(10-15(14)27(19,24)25)7-9-16(22)20-21-17(23)12-4-2-3-5-13(12)18/h2-10H,1H3,(H,20,22)(H,21,23)(H2,19,24,25)/b9-7+.
What are the key properties of 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide?
5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide has a molecular weight of 393.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[2-(2-fluorobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 47035309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).