N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide

C22H17F4N3O4S — CID 2127250

IUPACN-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NNc3c(F)c(F)cc(F)c3F)cc2)cc1
InChIInChI=1S/C22H17F4N3O4S/c1-33-15-7-5-14(6-8-15)29-34(31,32)16-9-2-13(3-10-16)4-11-19(30)27-28-22-20(25)17(23)12-18(24)21(22)26/h2-12,28-29H,1H3,(H,27,30)/b11-4+
InChIKeyDBWWCFPLDORSCL-NYYWCZLTSA-N
MW495.45 g/mol
LogP4.21
Rot. Bonds8

About N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide

N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide (PubChem CID 2127250) has the molecular formula C22H17F4N3O4S and a molecular weight of 495.45 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide
PubChem CID2127250
Molecular FormulaC22H17F4N3O4S
Molecular Weight495.45 g/mol
Exact Mass495.09
IUPAC NameN-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NNc3c(F)c(F)cc(F)c3F)cc2)cc1
InChIInChI=1S/C22H17F4N3O4S/c1-33-15-7-5-14(6-8-15)29-34(31,32)16-9-2-13(3-10-16)4-11-19(30)27-28-22-20(25)17(23)12-18(24)21(22)26/h2-12,28-29H,1H3,(H,27,30)/b11-4+
InChIKeyDBWWCFPLDORSCL-NYYWCZLTSA-N
XLogP4.21
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

3-(4-fluorophenyl)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4276239
(E)-N-(2-fluoro-4-methylphenyl)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 26666081
(E)-3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoic acid
CID 2345488
3-(3,4-dimethoxyphenyl)-N'-(2,3,5,6-tetrafluorophenyl)prop-2-enehydrazide
CID 4276204
N-[4-[(E)-3-oxo-3-[2-(2,3,4,5,6-pentafluorophenyl)hydrazinyl]prop-1-enyl]phenyl]methanesulfonamide
CID 35619967
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
4-methoxy-N-(3,4,5-trifluorophenyl)benzenesulfonamide
CID 3876115
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(E)-N-hydroxy-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 10914552
3-(3,4-dimethoxyphenyl)-N-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]carbamothioyl]prop-2-enamide
CID 4659269
N-hydroxy-3-[4-(naphthalen-2-ylsulfonylamino)phenyl]prop-2-enamide
CID 74014271
(E)-N-(3,4-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 897806

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide (CID 2127250) is N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide is COc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NNc3c(F)c(F)cc(F)c3F)cc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide?
The InChIKey is DBWWCFPLDORSCL-NYYWCZLTSA-N. The full InChI is InChI=1S/C22H17F4N3O4S/c1-33-15-7-5-14(6-8-15)29-34(31,32)16-9-2-13(3-10-16)4-11-19(30)27-28-22-20(25)17(23)12-18(24)21(22)26/h2-12,28-29H,1H3,(H,27,30)/b11-4+.
What are the key properties of N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide?
N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide has a molecular weight of 495.45 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[(E)-3-oxo-3-[2-(2,3,5,6-tetrafluorophenyl)hydrazinyl]prop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 2127250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).