N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide

C16H12F5N3O3S — CID 35619967

IUPACN-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H12F5N3O3S/c1-28(26,27)24-9-5-2-8(3-6-9)4-7-10(25)22-23-16-14(20)12(18)11(17)13(19)15(16)21/h2-7,23-24H,1H3,(H,22,25)/b7-4+
InChIKeyXRPLKIXFYJFDBH-QPJJXVBHSA-N
MW421.35 g/mol
LogP2.91
Rot. Bonds6

About N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide

N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide (PubChem CID 35619967) has the molecular formula C16H12F5N3O3S and a molecular weight of 421.35 g/mol. Its IUPAC name is N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
PubChem CID35619967
Molecular FormulaC16H12F5N3O3S
Molecular Weight421.35 g/mol
Exact Mass421.05
IUPAC NameN-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(/C=C/C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C16H12F5N3O3S/c1-28(26,27)24-9-5-2-8(3-6-9)4-7-10(25)22-23-16-14(20)12(18)11(17)13(19)15(16)21/h2-7,23-24H,1H3,(H,22,25)/b7-4+
InChIKeyXRPLKIXFYJFDBH-QPJJXVBHSA-N
XLogP2.91
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide
CID 2127250
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
(E)-N-[1-(4-fluorophenyl)ethyl]-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 24685920
N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]methanesulfonamide
CID 68660252
(E)-N-(2-chlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55511273
4-[3-[4-(methanesulfonamido)phenyl]prop-2-enoylamino]butanoic acid
CID 91942717
(E)-N-(2,4-dimethylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244061
(E)-N-(1-adamantyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31242188
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
N-[4-[(E)-prop-1-enyl]phenyl]methanesulfonamide
CID 59156553
(E)-N-(2,4-dichlorophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31244745
N-[4-[(E)-3-[2-(3-methoxy-4-propan-2-yloxybenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 31261137

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide (CID 35619967) is N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(/C=C/C(=O)NNc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide?
The InChIKey is XRPLKIXFYJFDBH-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H12F5N3O3S/c1-28(26,27)24-9-5-2-8(3-6-9)4-7-10(25)22-23-16-14(20)12(18)11(17)13(19)15(16)21/h2-7,23-24H,1H3,(H,22,25)/b7-4+.
What are the key properties of N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide?
N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide has a molecular weight of 421.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide is sourced from PubChem (CID 35619967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).