2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide

C18H17F4N3O3S — CID 145238909

IUPAC2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
SMILESC=S(C)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H17F4N3O3S/c1-29(2,28)25(13-6-4-3-5-7-13)11-12-8-9-14(15(19)10-12)16(26)23-24-17(27)18(20,21)22/h3-10H,1,11H2,2H3,(H,23,26)(H,24,27)
InChIKeyCEKUYMNCFHQZAK-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.42
Rot. Bonds5

About 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide

2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide (PubChem CID 145238909) has the molecular formula C18H17F4N3O3S and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide.

Molecular Properties

Compound Name2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
PubChem CID145238909
Molecular FormulaC18H17F4N3O3S
Molecular Weight431.41 g/mol
Exact Mass431.09
IUPAC Name2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide
SMILESC=S(C)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H17F4N3O3S/c1-29(2,28)25(13-6-4-3-5-7-13)11-12-8-9-14(15(19)10-12)16(26)23-24-17(27)18(20,21)22/h3-10H,1,11H2,2H3,(H,23,26)(H,24,27)
InChIKeyCEKUYMNCFHQZAK-UHFFFAOYSA-N
XLogP2.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide
CID 126508041
N-[[4-(2-aminoacetyl)-3-fluorophenyl]methyl]-N-phenylmethanesulfonamide;2,2-difluoro-N-[2-[2-fluoro-4-[(N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161485458
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
3-ethyl-1-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]urea
CID 134584626
N-[[3-fluoro-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;2,2,2-trifluoro-N-[2-[2-fluoro-4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]phenyl]-2-oxoethyl]acetamide
CID 160830735
N-[(4-chlorophenyl)methyl]-N-[4-[[1-(2-hydroxyphenyl)ethenylamino]carbamoyl]phenyl]methanesulfonamide
CID 2430740
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 1317339
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]benzamide
CID 23821515
4-[(N-methylsulfonylanilino)methyl]-N-(4-phenylphenyl)benzamide
CID 1363161
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
methyl 4-[(benzylsulfonylamino)methyl]-2-fluorobenzoate
CID 126506140

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
The IUPAC name of 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide (CID 145238909) is 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide.
What is the SMILES notation for 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
The canonical SMILES for 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide is C=S(C)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)(F)F)c(F)c1)c1ccccc1.
What is the InChIKey of 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
The InChIKey is CEKUYMNCFHQZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3S/c1-29(2,28)25(13-6-4-3-5-7-13)11-12-8-9-14(15(19)10-12)16(26)23-24-17(27)18(20,21)22/h3-10H,1,11H2,2H3,(H,23,26)(H,24,27).
What are the key properties of 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide?
2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide has a molecular weight of 431.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(N-(methyl-methylidene-oxo-λ6-sulfanyl)anilino)methyl]-N'-(2,2,2-trifluoroacetyl)benzohydrazide is sourced from PubChem (CID 145238909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).