(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide

C17H16F2N2O4S — CID 9384202

IUPAC(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16F2N2O4S/c1-10-9-13(5-8-15(10)21(23)24)25-11(2)16(22)20-12-3-6-14(7-4-12)26-17(18)19/h3-9,11,17H,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeySGICUZNUEUZFNL-NSHDSACASA-N
MW382.39 g/mol
LogP4.62
Rot. Bonds7

About (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide

(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide (PubChem CID 9384202) has the molecular formula C17H16F2N2O4S and a molecular weight of 382.39 g/mol. Its IUPAC name is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
PubChem CID9384202
Molecular FormulaC17H16F2N2O4S
Molecular Weight382.39 g/mol
Exact Mass382.08
IUPAC Name(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
SMILESCc1cc(O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H16F2N2O4S/c1-10-9-13(5-8-15(10)21(23)24)25-11(2)16(22)20-12-3-6-14(7-4-12)26-17(18)19/h3-9,11,17H,1-2H3,(H,20,22)/t11-/m0/s1
InChIKeySGICUZNUEUZFNL-NSHDSACASA-N
XLogP4.62
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-chloro-4-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384234
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
N-[4-(difluoromethylsulfanyl)phenyl]-2-phenoxypropanamide
CID 43011433
(2S)-2-(2-chloro-4-nitrophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 8956824
(2S)-N-[2-(difluoromethoxy)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384278
2-(4-cyanophenoxy)-N-[4-(difluoromethylsulfanyl)phenyl]propanamide
CID 78773604
2-(3-methyl-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 24500733
(2S)-N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384236
2-(3,5-dimethylphenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 53266244
(2R)-N-(2-chlorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384201
methyl 3-[(2R)-1-[4-(difluoromethylsulfanyl)anilino]-1-oxopropan-2-yl]oxybenzoate
CID 8639929
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide (CID 9384202) is (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide is Cc1cc(O[C@@H](C)C(=O)Nc2ccc(SC(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide?
The InChIKey is SGICUZNUEUZFNL-NSHDSACASA-N. The full InChI is InChI=1S/C17H16F2N2O4S/c1-10-9-13(5-8-15(10)21(23)24)25-11(2)16(22)20-12-3-6-14(7-4-12)26-17(18)19/h3-9,11,17H,1-2H3,(H,20,22)/t11-/m0/s1.
What are the key properties of (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide?
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide has a molecular weight of 382.39 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide is sourced from PubChem (CID 9384202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).